MMsINC Database Search


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MMsINC code: MMs00873539

Type: Neutral
Formula: C₂₅H₃₂N₂O

SMILES:

O=C(NC(C)(C)c1cc(ccc1)C(C)=C)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C25H32N2O/c1-19(2)22-11-8-12-23(18-22)25(3,4)26-24(28)27-15-13-21(14-16-27)17-20-9-6-5-7-10-20/h5-12,18,21H,1,13-17H2,2-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8018 kcal/mol

Physical Properties
Molecular Weight: 376.544 g/mol	logS: -6.11928	SlogP: 5.93057	Reactive groups: 0

Topological Properties
Globularity: 0.0539063	Sterimol/B1: 2.86038	Sterimol/B2: 2.88799	Sterimol/B3: 4.45076
Sterimol/B4: 8.02618	Sterimol/L: 19.152

Surface and Volume Properties
Accessible surface: 696.301	Positive charged surface: 452.535	Negative charged surface: 243.767	Volume: 405.75
Hydrophobic surface: 614.451	Hydrophilic surface: 81.85

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.