MMsINC Database Search


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MMsINC code: MMs00913886

Type: Neutral
Formula: C₂₃H₂₈N₂O

SMILES:

OC(CNc1ccc(cc1)C)Cn1c2CCCCc2c2cc(ccc12)C

InChI:

InChI=1/C23H28N2O/c1-16-7-10-18(11-8-16)24-14-19(26)15-25-22-6-4-3-5-20(22)21-13-17(2)9-12-23(21)25/h7-13,19,24,26H,3-6,14-15H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7878 kcal/mol

Physical Properties
Molecular Weight: 348.49 g/mol	logS: -4.9937	SlogP: 4.87628	Reactive groups: 0

Topological Properties
Globularity: 0.0477599	Sterimol/B1: 3.35911	Sterimol/B2: 4.18837	Sterimol/B3: 5.71014
Sterimol/B4: 6.39441	Sterimol/L: 18.5257

Surface and Volume Properties
Accessible surface: 650.431	Positive charged surface: 440.632	Negative charged surface: 204.516	Volume: 370
Hydrophobic surface: 602.328	Hydrophilic surface: 48.103

Pharmacophoric Properties
Hydrogen bond donors: 2	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.