MMsINC Database Search


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MMsINC code: MMs00097410

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

OC(CCc1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C11H14N2O/c1-8(14)6-7-11-12-9-4-2-3-5-10(9)13-11/h2-5,8,14H,6-7H2,1H3,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2368 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.99787	SlogP: 1.87627	Reactive groups: 0

Topological Properties
Globularity: 0.0389844	Sterimol/B1: 2.5541	Sterimol/B2: 3.05128	Sterimol/B3: 3.86905
Sterimol/B4: 4.6452	Sterimol/L: 14.094

Surface and Volume Properties
Accessible surface: 417.286	Positive charged surface: 286.653	Negative charged surface: 130.632	Volume: 195.125
Hydrophobic surface: 310.135	Hydrophilic surface: 107.151

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.