MMsINC Database Search


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MMsINC code: MMs00121038

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C1N(C(Nc2ccccc2)C(C)C)C(=O)CC1

InChI:

InChI=1/C14H18N2O2/c1-10(2)14(15-11-6-4-3-5-7-11)16-12(17)8-9-13(16)18/h3-7,10,14-15H,8-9H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5506 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.15939	SlogP: 2.2296	Reactive groups: 0

Topological Properties
Globularity: 0.223826	Sterimol/B1: 3.19762	Sterimol/B2: 3.4038	Sterimol/B3: 4.79803
Sterimol/B4: 6.813	Sterimol/L: 12.135

Surface and Volume Properties
Accessible surface: 466.594	Positive charged surface: 278.705	Negative charged surface: 187.889	Volume: 246.625
Hydrophobic surface: 367.131	Hydrophilic surface: 99.463

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.