MMsINC Database Search


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MMsINC code: MMs02343975

Type: Ionized
Formula: C₂₄H₂₈NO+

SMILES:

O(CC[NH+](C)C)c1ccc(cc1Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C24H27NO/c1-25(2)15-16-26-24-14-13-22(17-20-9-5-3-6-10-20)19-23(24)18-21-11-7-4-8-12-21/h3-14,19H,15-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0158 kcal/mol

Physical Properties
Molecular Weight: 346.494 g/mol	logS: -5.22807	SlogP: 3.39144	Reactive groups: 0

Topological Properties
Globularity: 0.104167	Sterimol/B1: 1.969	Sterimol/B2: 4.00397	Sterimol/B3: 4.19498
Sterimol/B4: 8.67645	Sterimol/L: 16.6107

Surface and Volume Properties
Accessible surface: 640.527	Positive charged surface: 464.931	Negative charged surface: 175.596	Volume: 383.625
Hydrophobic surface: 591.339	Hydrophilic surface: 49.188

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02343974
NCID-ZINC01718677