MMsINC Database Search


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MMsINC code: MMs00500390

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O(C)c1cc2c3CCNCc3[nH]c2cc1

InChI:

InChI=1/C12H14N2O/c1-15-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11/h2-3,6,13-14H,4-5,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2063 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -1.80245	SlogP: 2.08857	Reactive groups: 0

Topological Properties
Globularity: 0.0237633	Sterimol/B1: 2.62331	Sterimol/B2: 2.80456	Sterimol/B3: 3.05882
Sterimol/B4: 5.04352	Sterimol/L: 13.4442

Surface and Volume Properties
Accessible surface: 415.115	Positive charged surface: 319.601	Negative charged surface: 88.8551	Volume: 202.5
Hydrophobic surface: 334.31	Hydrophilic surface: 80.805

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

MMs00500391
CHEMBLOCK-ZINC00120340