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IFLAB-ZINC04062887

MMsINC code: MMs02011454

Type: Ionized
Formula: C₂₁H₂₉N₆O₂+

SMILES:

O=C(NCc1ccncc1)C(=O)NCC(N1CC[NH+](CC1)CC)c1cccnc1

InChI:

InChI=1/C21H28N6O2/c1-2-26-10-12-27(13-11-26)19(18-4-3-7-23-15-18)16-25-21(29)20(28)24-14-17-5-8-22-9-6-17/h3-9,15,19H,2,10-14,16H2,1H3,(H,24,28)(H,25,29)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0751 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.503 g/mol	logS: -1.20264	SlogP: -0.4674	Reactive groups: 0

Topological Properties
Globularity: 0.0636482	Sterimol/B1: 1.99786	Sterimol/B2: 3.53553	Sterimol/B3: 4.39027
Sterimol/B4: 10.8457	Sterimol/L: 18.974

Surface and Volume Properties
Accessible surface: 707.632	Positive charged surface: 555.246	Negative charged surface: 152.386	Volume: 398.25
Hydrophobic surface: 534.456	Hydrophilic surface: 173.176

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02011453
IFLAB-ZINC04062887