MMsINC Database Search


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MMsINC code: MMs02178491

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(N1c2c(CC1C)cc1cc([nH]c1c2)C)C

InChI:

InChI=1/C14H16N2O/c1-8-4-11-6-12-5-9(2)16(10(3)17)14(12)7-13(11)15-8/h4,6-7,9,15H,5H2,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4731 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.60271	SlogP: 2.77379	Reactive groups: 0

Topological Properties
Globularity: 0.0390159	Sterimol/B1: 2.99044	Sterimol/B2: 3.02981	Sterimol/B3: 4.56778
Sterimol/B4: 5.09326	Sterimol/L: 13.3675

Surface and Volume Properties
Accessible surface: 452.699	Positive charged surface: 286.635	Negative charged surface: 160.5	Volume: 230.375
Hydrophobic surface: 368.929	Hydrophilic surface: 83.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.