MMsINC Database Search


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MMsINC code: MMs02306378

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O(\N=C\c1ncccc1)CCC(C)C

InChI:

InChI=1/C11H16N2O/c1-10(2)6-8-14-13-9-11-5-3-4-7-12-11/h3-5,7,9-10H,6,8H2,1-2H3/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3372 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.07274	SlogP: 2.4782	Reactive groups: 0

Topological Properties
Globularity: 0.0250502	Sterimol/B1: 2.44715	Sterimol/B2: 2.80588	Sterimol/B3: 3.5591
Sterimol/B4: 4.93935	Sterimol/L: 15.7589

Surface and Volume Properties
Accessible surface: 459.615	Positive charged surface: 334.492	Negative charged surface: 125.123	Volume: 209.25
Hydrophobic surface: 360.505	Hydrophilic surface: 99.11

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.