MMsINC Database Search


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MMsINC code: MMs00800551

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C1N(CCC1)c1ccc(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C18H18N2O2/c21-17(13-14-5-2-1-3-6-14)19-15-8-10-16(11-9-15)20-12-4-7-18(20)22/h1-3,5-6,8-11H,4,7,12-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8498 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.74497	SlogP: 2.99457	Reactive groups: 0

Topological Properties
Globularity: 0.0481372	Sterimol/B1: 2.28325	Sterimol/B2: 3.51418	Sterimol/B3: 4.13626
Sterimol/B4: 6.3508	Sterimol/L: 16.994

Surface and Volume Properties
Accessible surface: 560.454	Positive charged surface: 357.122	Negative charged surface: 203.333	Volume: 292.5
Hydrophobic surface: 485.425	Hydrophilic surface: 75.029

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.