MMsINC Database Search


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MMsINC code: MMs00514914

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O=C1N(CCC1)CCc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7328 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -0.6138	SlogP: 1.24647	Reactive groups: 0

Topological Properties
Globularity: 0.0538893	Sterimol/B1: 2.59031	Sterimol/B2: 2.83084	Sterimol/B3: 3.43827
Sterimol/B4: 5.02593	Sterimol/L: 13.3466

Surface and Volume Properties
Accessible surface: 414.259	Positive charged surface: 294.635	Negative charged surface: 119.624	Volume: 197.25
Hydrophobic surface: 368.2	Hydrophilic surface: 46.059

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.