MMsINC Database Search


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MMsINC code: MMs01131213

Type: Ionized
Formula: C₂₂H₃₁N₃O+2

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)CC[NH2+]CCc1ccccc1

InChI:

InChI=1/C22H29N3O/c26-22(12-14-23-13-11-20-7-3-1-4-8-20)25-17-15-24(16-18-25)19-21-9-5-2-6-10-21/h1-10,23H,11-19H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9457 kcal/mol

Physical Properties
Molecular Weight: 353.51 g/mol	logS: -2.9012	SlogP: 0.37627	Reactive groups: 0

Topological Properties
Globularity: 0.0360593	Sterimol/B1: 3.30745	Sterimol/B2: 4.02636	Sterimol/B3: 4.90251
Sterimol/B4: 5.48458	Sterimol/L: 22.2497

Surface and Volume Properties
Accessible surface: 695.797	Positive charged surface: 505.834	Negative charged surface: 189.962	Volume: 386
Hydrophobic surface: 610.5	Hydrophilic surface: 85.297

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:

MMs01131212
COMGENEX-ZINC04345497