MMsINC Database Search


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MMsINC code: MMs03235025

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O\N=C(/CCCCC)\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H18N2O/c1-2-3-4-9-14(16-17)12-10-15-13-8-6-5-7-11(12)13/h5-8,10,15,17H,2-4,9H2,1H3/b16-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4673 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -3.5497	SlogP: 3.9265	Reactive groups: 0

Topological Properties
Globularity: 0.0690582	Sterimol/B1: 2.63509	Sterimol/B2: 3.7306	Sterimol/B3: 4.17398
Sterimol/B4: 5.63647	Sterimol/L: 15.3885

Surface and Volume Properties
Accessible surface: 496.053	Positive charged surface: 333.198	Negative charged surface: 158.295	Volume: 242.25
Hydrophobic surface: 364.01	Hydrophilic surface: 132.043

Pharmacophoric Properties
Hydrogen bond donors: 2	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.