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IFLAB-ZINC05147905

MMsINC code: MMs02073316

Type: Ionized
Formula: C₂₃H₃₃N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1C)N1CC[NH+](CC1)CCCCC)C

InChI:

InChI=1/C23H32N6O2/c1-4-5-8-11-27-12-14-28(15-13-27)22-24-20-19(21(30)25-23(31)26(20)3)29(22)16-18-10-7-6-9-17(18)2/h6-7,9-10H,4-5,8,11-16H2,1-3H3,(H,25,30,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.913 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.557 g/mol	logS: -5.14705	SlogP: 1.70092	Reactive groups: 0

Topological Properties
Globularity: 0.0858651	Sterimol/B1: 3.93474	Sterimol/B2: 4.16812	Sterimol/B3: 4.8422
Sterimol/B4: 6.82996	Sterimol/L: 19.9451

Surface and Volume Properties
Accessible surface: 692.655	Positive charged surface: 530.176	Negative charged surface: 162.479	Volume: 430
Hydrophobic surface: 507.463	Hydrophilic surface: 185.192

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02073315
IFLAB-ZINC05147905