MMsINC Database Search


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MMsINC code: MMs00991588

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C23H24N2O2/c1-18(14-15-19-9-4-2-5-10-19)24-22(26)17-25-16-8-13-21(25)23(27)20-11-6-3-7-12-20/h2-13,16,18H,14-15,17H2,1H3,(H,24,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9531 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -4.47876	SlogP: 4.12297	Reactive groups: 0

Topological Properties
Globularity: 0.0567204	Sterimol/B1: 2.08364	Sterimol/B2: 2.82854	Sterimol/B3: 4.82053
Sterimol/B4: 8.1629	Sterimol/L: 20.3792

Surface and Volume Properties
Accessible surface: 663.761	Positive charged surface: 390.911	Negative charged surface: 272.851	Volume: 369
Hydrophobic surface: 576.643	Hydrophilic surface: 87.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.