MMsINC Database Search


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MMsINC code: MMs01495429

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

O=C(N1CC(N(CC1)c1cc(ccc1)C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H24N2O/c1-17-6-5-9-22(14-17)25-13-12-24(16-18(25)2)23(26)21-11-10-19-7-3-4-8-20(19)15-21/h3-11,14-15,18H,12-13,16H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.481 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -5.97462	SlogP: 4.49912	Reactive groups: 0

Topological Properties
Globularity: 0.0942152	Sterimol/B1: 3.26928	Sterimol/B2: 3.40078	Sterimol/B3: 5.24267
Sterimol/B4: 6.79595	Sterimol/L: 17.5892

Surface and Volume Properties
Accessible surface: 616.271	Positive charged surface: 381.564	Negative charged surface: 224.444	Volume: 354
Hydrophobic surface: 558.839	Hydrophilic surface: 57.432

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.