MMsINC Database Search


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MMsINC code: MMs02536198

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C1N(CC(C1)c1ccccc1)CC(=O)Nc1ccccc1

InChI:

InChI=1/C18H18N2O2/c21-17(19-16-9-5-2-6-10-16)13-20-12-15(11-18(20)22)14-7-3-1-4-8-14/h1-10,15H,11-13H2,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8735 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.38824	SlogP: 2.6412	Reactive groups: 0

Topological Properties
Globularity: 0.0453677	Sterimol/B1: 2.35698	Sterimol/B2: 3.84617	Sterimol/B3: 4.81991
Sterimol/B4: 4.89449	Sterimol/L: 17.8583

Surface and Volume Properties
Accessible surface: 560.237	Positive charged surface: 336.085	Negative charged surface: 224.152	Volume: 291.875
Hydrophobic surface: 478.966	Hydrophilic surface: 81.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.