MMsINC Database Search


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MMsINC code: MMs00906508

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C(NC(CC)C)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C15H18N2O/c1-4-10(2)17-15(18)13-9-11(3)16-14-8-6-5-7-12(13)14/h5-10H,4H2,1-3H3,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1428 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -3.28913	SlogP: 3.07152	Reactive groups: 0

Topological Properties
Globularity: 0.0857901	Sterimol/B1: 2.20609	Sterimol/B2: 4.83618	Sterimol/B3: 5.34521
Sterimol/B4: 5.89878	Sterimol/L: 13.4246

Surface and Volume Properties
Accessible surface: 492.285	Positive charged surface: 309.197	Negative charged surface: 177.795	Volume: 252.125
Hydrophobic surface: 409.05	Hydrophilic surface: 83.235

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.