MMsINC Database Search


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MMsINC code: MMs02211536

Type: Neutral
Formula: C₂₁H₂₇NO

SMILES:

O=C(NCCC(c1ccccc1)c1ccccc1)C(CC)CC

InChI:

InChI=1/C21H27NO/c1-3-17(4-2)21(23)22-16-15-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17,20H,3-4,15-16H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.744 kcal/mol

Physical Properties
Molecular Weight: 309.453 g/mol	logS: -4.87805	SlogP: 4.761	Reactive groups: 0

Topological Properties
Globularity: 0.0998612	Sterimol/B1: 3.26273	Sterimol/B2: 4.77625	Sterimol/B3: 5.24241
Sterimol/B4: 5.95914	Sterimol/L: 16.3981

Surface and Volume Properties
Accessible surface: 609.221	Positive charged surface: 383.229	Negative charged surface: 225.992	Volume: 340.75
Hydrophobic surface: 529.122	Hydrophilic surface: 80.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.