MMsINC Database Search


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MMsINC code: MMs00127825

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)NCc1ccccc1C

InChI:

InChI=1/C21H18N2O2/c1-14-6-2-3-7-16(14)12-22-19(24)13-23-18-11-5-9-15-8-4-10-17(20(15)18)21(23)25/h2-11H,12-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1711 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.89565	SlogP: 3.69122	Reactive groups: 0

Topological Properties
Globularity: 0.031015	Sterimol/B1: 2.83107	Sterimol/B2: 3.13996	Sterimol/B3: 3.66523
Sterimol/B4: 6.70182	Sterimol/L: 17.8375

Surface and Volume Properties
Accessible surface: 591.936	Positive charged surface: 327.51	Negative charged surface: 253.685	Volume: 322.875
Hydrophobic surface: 505.779	Hydrophilic surface: 86.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.