MMsINC Database Search


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MMsINC code: MMs02288650

Type: Neutral
Formula: C₂₅H₂₈N₂O

SMILES:

O=C(Nc1ccccc1)C(CC(N(C)C)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H28N2O/c1-20(27(2)3)19-25(21-13-7-4-8-14-21,22-15-9-5-10-16-22)24(28)26-23-17-11-6-12-18-23/h4-18,20H,19H2,1-3H3,(H,26,28)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.197 kcal/mol

Physical Properties
Molecular Weight: 372.512 g/mol	logS: -5.36023	SlogP: 4.9516	Reactive groups: 0

Topological Properties
Globularity: 0.466088	Sterimol/B1: 4.38835	Sterimol/B2: 5.22637	Sterimol/B3: 5.77841
Sterimol/B4: 8.95262	Sterimol/L: 14.4654

Surface and Volume Properties
Accessible surface: 621.763	Positive charged surface: 404.454	Negative charged surface: 217.309	Volume: 389.25
Hydrophobic surface: 597.39	Hydrophilic surface: 24.373

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.