MMsINC Database Search


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MMsINC code: MMs00709614

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(NCc1ccccc1)C1N(C1)CC(C)C

InChI:

InChI=1/C14H20N2O/c1-11(2)9-16-10-13(16)14(17)15-8-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,15,17)/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3271 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -2.30849	SlogP: 1.9094	Reactive groups: 1

Topological Properties
Globularity: 0.0715097	Sterimol/B1: 3.43202	Sterimol/B2: 3.64511	Sterimol/B3: 3.89296
Sterimol/B4: 4.49278	Sterimol/L: 16.152

Surface and Volume Properties
Accessible surface: 504.627	Positive charged surface: 343.379	Negative charged surface: 161.248	Volume: 251.5
Hydrophobic surface: 419.935	Hydrophilic surface: 84.692

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.