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COMGENEX-ZINC04587757

MMsINC code: MMs01149492

Type: Ionized
Formula: C₂₂H₃₀N₅O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)CCN(C(=O)c1nccnc1)Cc1ccccc1

InChI:

InChI=1/C22H29N5O3/c28-21(25-8-4-11-26-13-15-30-16-14-26)7-12-27(18-19-5-2-1-3-6-19)22(29)20-17-23-9-10-24-20/h1-3,5-6,9-10,17H,4,7-8,11-16,18H2,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7931 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.514 g/mol	logS: -1.2508	SlogP: 0.1969	Reactive groups: 0

Topological Properties
Globularity: 0.0500224	Sterimol/B1: 2.30822	Sterimol/B2: 2.60555	Sterimol/B3: 4.79401
Sterimol/B4: 11.7638	Sterimol/L: 18.4597

Surface and Volume Properties
Accessible surface: 741.692	Positive charged surface: 576.528	Negative charged surface: 165.163	Volume: 416.125
Hydrophobic surface: 605.011	Hydrophilic surface: 136.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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

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Parent related molecule:

MMs01149491
COMGENEX-ZINC04587757