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NCID-ZINC05957691

MMsINC code: MMs02513877

Type: Ionized
Formula: C₂₁H₃₄N₅O₅+

SMILES:

O(Cc1ccccc1)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CC(C)C)C(OC)=O

InChI:

InChI=1/C21H33N5O5/c1-14(2)12-17(19(28)30-3)25-18(27)16(10-7-11-24-20(22)23)26-21(29)31-13-15-8-5-4-6-9-15/h4-6,8-9,14,16-17H,7,10-13H2,1-3H3,(H,25,27)(H,26,29)(H4,22,23,24)/p+1/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-37.8284 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 436.533 g/mol	logS: -4.44768	SlogP: -0.3047	Reactive groups: 0

Topological Properties
Globularity: 0.0758136	Sterimol/B1: 3.14643	Sterimol/B2: 3.95717	Sterimol/B3: 4.2988
Sterimol/B4: 13.3141	Sterimol/L: 17.8591

Surface and Volume Properties
Accessible surface: 818.374	Positive charged surface: 598.771	Negative charged surface: 219.604	Volume: 432.5
Hydrophobic surface: 526.085	Hydrophilic surface: 292.289

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs02513876
NCID-ZINC05957691