MMsINC Database Search


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MMsINC code: MMs02352629

Type: Tautomer
Formula: C₂₃H₃₀ClN₃+2

SMILES:

Clc1cc2nc(cc(c2cc1)C[NH2+]CCC[NH+](CC)CC)-c1ccccc1

InChI:

InChI=1/C23H28ClN3/c1-3-27(4-2)14-8-13-25-17-19-15-22(18-9-6-5-7-10-18)26-23-16-20(24)11-12-21(19)23/h5-7,9-12,15-16,25H,3-4,8,13-14,17H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1459 kcal/mol

Physical Properties
Molecular Weight: 383.967 g/mol	logS: -5.54869	SlogP: 3.1998	Reactive groups: 0

Topological Properties
Globularity: 0.0568845	Sterimol/B1: 2.1698	Sterimol/B2: 3.74918	Sterimol/B3: 5.87506
Sterimol/B4: 10.0485	Sterimol/L: 19.1151

Surface and Volume Properties
Accessible surface: 732.767	Positive charged surface: 462.149	Negative charged surface: 261.204	Volume: 403.625
Hydrophobic surface: 625.928	Hydrophilic surface: 106.839

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

MMs02352628
NCID-ZINC01729527