MMsINC Database Search


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MMsINC code: MMs01813674

Type: Neutral
Formula: C₂₅H₂₄N₂O

SMILES:

O=C(NCCc1c2cc(ccc2[nH]c1)C)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H24N2O/c1-18-12-13-23-22(16-18)21(17-27-23)14-15-26-25(28)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16-17,24,27H,14-15H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.127 kcal/mol

Physical Properties
Molecular Weight: 368.48 g/mol	logS: -5.82813	SlogP: 4.96709	Reactive groups: 0

Topological Properties
Globularity: 0.145472	Sterimol/B1: 3.49495	Sterimol/B2: 3.67854	Sterimol/B3: 6.39434
Sterimol/B4: 7.22212	Sterimol/L: 17.083

Surface and Volume Properties
Accessible surface: 682.142	Positive charged surface: 407.75	Negative charged surface: 270.11	Volume: 382.25
Hydrophobic surface: 603.687	Hydrophilic surface: 78.455

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.