MMsINC Database Search


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MMsINC code: MMs01160472

Type: Neutral
Formula: C₂₃H₂₆N₂O

SMILES:

O=C(NCC(C)C)c1cc(n(c1C)-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C23H26N2O/c1-16(2)15-24-23(26)21-14-22(19-8-6-5-7-9-19)25(18(21)4)20-12-10-17(3)11-13-20/h5-14,16H,15H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1093 kcal/mol

Physical Properties
Molecular Weight: 346.474 g/mol	logS: -5.60534	SlogP: 5.14694	Reactive groups: 0

Topological Properties
Globularity: 0.0407995	Sterimol/B1: 3.05002	Sterimol/B2: 3.41046	Sterimol/B3: 3.49417
Sterimol/B4: 8.62273	Sterimol/L: 18.2069

Surface and Volume Properties
Accessible surface: 645.746	Positive charged surface: 401.412	Negative charged surface: 244.334	Volume: 369.25
Hydrophobic surface: 562.459	Hydrophilic surface: 83.287

Pharmacophoric Properties
Hydrogen bond donors: 1	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.