MMsINC Database Search


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MMsINC code: MMs02312268

Type: Ionized
Formula: C₂₁H₃₀N₂O+2

SMILES:

O(C(c1ccccc1)c1ccccc1)CC[NH+]1CCC[NH+](CC1)C

InChI:

InChI=1/C21H28N2O/c1-22-13-8-14-23(16-15-22)17-18-24-21(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,21H,8,13-18H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.005 kcal/mol

Physical Properties
Molecular Weight: 326.484 g/mol	logS: -3.36659	SlogP: 0.6914	Reactive groups: 0

Topological Properties
Globularity: 0.207735	Sterimol/B1: 2.18272	Sterimol/B2: 5.28591	Sterimol/B3: 6.17247
Sterimol/B4: 6.58192	Sterimol/L: 15.3777

Surface and Volume Properties
Accessible surface: 616.162	Positive charged surface: 464.53	Negative charged surface: 151.632	Volume: 363.125
Hydrophobic surface: 559.433	Hydrophilic surface: 56.729

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:

MMs02312267
NCID-ZINC01677211