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MMsINC code: MMs02586591

Type: Ionized
Formula: C₂₃H₂₇N₄O+

SMILES:

O=C1NC(=NC(=C1)CC)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H26N4O/c1-2-20-17-21(28)25-23(24-20)27-15-13-26(14-16-27)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,22H,2,13-16H2,1H3,(H,24,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3931 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -4.4679	SlogP: 1.8517	Reactive groups: 0

Topological Properties
Globularity: 0.113531	Sterimol/B1: 2.99652	Sterimol/B2: 4.42479	Sterimol/B3: 5.50492
Sterimol/B4: 7.26403	Sterimol/L: 15.9524

Surface and Volume Properties
Accessible surface: 667.418	Positive charged surface: 446.309	Negative charged surface: 221.109	Volume: 384.5
Hydrophobic surface: 543.95	Hydrophilic surface: 123.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02586590
OTAVA-ZINC05009599