MMsINC Database Search


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MMsINC code: MMs00516907

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O=C(c1ccccc1C(=O)N1CCN(CC1)C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H22N2O3/c28-23(19-9-3-1-4-10-19)21-13-7-8-14-22(21)25(30)27-17-15-26(16-18-27)24(29)20-11-5-2-6-12-20/h1-14H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.206 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -5.48115	SlogP: 3.5158	Reactive groups: 0

Topological Properties
Globularity: 0.197057	Sterimol/B1: 2.41525	Sterimol/B2: 2.69075	Sterimol/B3: 6.58337
Sterimol/B4: 9.53376	Sterimol/L: 14.8485

Surface and Volume Properties
Accessible surface: 643.078	Positive charged surface: 362.306	Negative charged surface: 280.772	Volume: 385.25
Hydrophobic surface: 558.219	Hydrophilic surface: 84.859

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.