MMsINC Database Search


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MMsINC code: MMs00089098

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O=C(NC(Cc1c2c([nH]c1)cccc2)C)CC

InChI:

InChI=1/C14H18N2O/c1-3-14(17)16-10(2)8-11-9-15-13-7-5-4-6-12(11)13/h4-7,9-10,15H,3,8H2,1-2H3,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1891 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.41872	SlogP: 2.62507	Reactive groups: 0

Topological Properties
Globularity: 0.207375	Sterimol/B1: 2.53129	Sterimol/B2: 2.53419	Sterimol/B3: 4.68247
Sterimol/B4: 7.71023	Sterimol/L: 11.5767

Surface and Volume Properties
Accessible surface: 462.751	Positive charged surface: 302.802	Negative charged surface: 157.317	Volume: 241.625
Hydrophobic surface: 347.033	Hydrophilic surface: 115.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.