MMsINC Database Search


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MMsINC code: MMs01432890

Type: Neutral
Formula: C₂₅H₂₄N₂O

SMILES:

O=C(NCCC(c1ccccc1)c1ccccc1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C25H24N2O/c28-25(17-21-18-27-24-14-8-7-13-23(21)24)26-16-15-22(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,18,22,27H,15-17H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3781 kcal/mol

Physical Properties
Molecular Weight: 368.48 g/mol	logS: -5.55598	SlogP: 5.04877	Reactive groups: 0

Topological Properties
Globularity: 0.0764306	Sterimol/B1: 2.55744	Sterimol/B2: 3.81605	Sterimol/B3: 4.57096
Sterimol/B4: 8.61838	Sterimol/L: 18.8238

Surface and Volume Properties
Accessible surface: 691.132	Positive charged surface: 410.407	Negative charged surface: 277.399	Volume: 381.375
Hydrophobic surface: 602.439	Hydrophilic surface: 88.693

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.