MMsINC Database Search


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MMsINC code: MMs03274399

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

O=C(N(CC)c1ccccc1)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H23NO/c1-2-24(21-16-10-5-11-17-21)23(25)18-22(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-17,22H,2,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.803 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -5.16194	SlogP: 5.2617	Reactive groups: 0

Topological Properties
Globularity: 0.174579	Sterimol/B1: 2.10093	Sterimol/B2: 2.4208	Sterimol/B3: 6.32775
Sterimol/B4: 8.39166	Sterimol/L: 16.1591

Surface and Volume Properties
Accessible surface: 607.77	Positive charged surface: 358.169	Negative charged surface: 249.601	Volume: 350.375
Hydrophobic surface: 572.261	Hydrophilic surface: 35.509

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.