MMsINC Database Search


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MMsINC code: MMs00602527

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O=C(Nc1ccccc1)N1CCCC1

InChI:

InChI=1/C11H14N2O/c14-11(13-8-4-5-9-13)12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4679 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.87458	SlogP: 2.3143	Reactive groups: 0

Topological Properties
Globularity: 0.0430422	Sterimol/B1: 3.15003	Sterimol/B2: 3.15681	Sterimol/B3: 3.44531
Sterimol/B4: 4.00057	Sterimol/L: 13.4362

Surface and Volume Properties
Accessible surface: 408.002	Positive charged surface: 284.312	Negative charged surface: 123.69	Volume: 195.75
Hydrophobic surface: 369.073	Hydrophilic surface: 38.929

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.