MMsINC Database Search


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MMsINC code: MMs02807759

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

O=C(NC1CC1)c1cc(nc2c1cccc2)-c1ccc(cc1)CC(C)C

InChI:

InChI=1/C23H24N2O/c1-15(2)13-16-7-9-17(10-8-16)22-14-20(23(26)24-18-11-12-18)19-5-3-4-6-21(19)25-22/h3-10,14-15,18H,11-13H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6896 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -7.08669	SlogP: 4.99247	Reactive groups: 0

Topological Properties
Globularity: 0.0291509	Sterimol/B1: 3.27261	Sterimol/B2: 3.30753	Sterimol/B3: 5.02232
Sterimol/B4: 8.426	Sterimol/L: 16.3267

Surface and Volume Properties
Accessible surface: 648.446	Positive charged surface: 392.938	Negative charged surface: 244.165	Volume: 360
Hydrophobic surface: 512.218	Hydrophilic surface: 136.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.