MMsINC Database Search


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MMsINC code: MMs02302974

Type: Ionized
Formula: C₂₃H₂₆NO+

SMILES:

O(CC[NH+](Cc1ccccc1)Cc1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C23H25NO/c1-20-9-8-14-23(17-20)25-16-15-24(18-21-10-4-2-5-11-21)19-22-12-6-3-7-13-22/h2-14,17H,15-16,18-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6118 kcal/mol

Physical Properties
Molecular Weight: 332.467 g/mol	logS: -5.31848	SlogP: 4.19192	Reactive groups: 0

Topological Properties
Globularity: 0.111367	Sterimol/B1: 2.54836	Sterimol/B2: 5.51692	Sterimol/B3: 5.67787
Sterimol/B4: 6.18299	Sterimol/L: 16.3384

Surface and Volume Properties
Accessible surface: 623.182	Positive charged surface: 398.311	Negative charged surface: 224.871	Volume: 365.125
Hydrophobic surface: 603.249	Hydrophilic surface: 19.933

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

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Parent related molecule:

MMs02302973
NCID-ZINC01666851