MMsINC Database Search


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MMsINC code: MMs00696505

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)C(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C25H22N2O3/c1-2-3-6-17-9-13-19(14-10-17)26-23(28)18-11-15-20(16-12-18)27-24(29)21-7-4-5-8-22(21)25(27)30/h4-5,7-16H,2-3,6H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.172 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -7.74816	SlogP: 5.08207	Reactive groups: 0

Topological Properties
Globularity: 0.0125389	Sterimol/B1: 2.46043	Sterimol/B2: 2.98545	Sterimol/B3: 4.57574
Sterimol/B4: 5.11823	Sterimol/L: 24.3306

Surface and Volume Properties
Accessible surface: 702.258	Positive charged surface: 406.693	Negative charged surface: 295.565	Volume: 387.875
Hydrophobic surface: 571.344	Hydrophilic surface: 130.914

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.