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MMsINC code: MMs01615237

Type: Neutral
Formula: C₂₅H₂₅N₃O₂

SMILES:

O=C(NC(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H25N3O2/c29-24(22-14-8-3-9-15-22)26-25(30)28-18-16-27(17-19-28)23(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,23H,16-19H2,(H,26,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.611 kcal/mol

Physical Properties
Molecular Weight: 399.494 g/mol	logS: -5.23608	SlogP: 4.0391	Reactive groups: 0

Topological Properties
Globularity: 0.0603297	Sterimol/B1: 2.50445	Sterimol/B2: 3.47899	Sterimol/B3: 4.40903
Sterimol/B4: 8.95561	Sterimol/L: 18.8841

Surface and Volume Properties
Accessible surface: 685.101	Positive charged surface: 410.635	Negative charged surface: 274.467	Volume: 399.25
Hydrophobic surface: 613.532	Hydrophilic surface: 71.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01615238
ENAMINE-ZINC05447132