MMsINC Database Search


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MMsINC code: MMs00932510

Type: Ionized
Formula: C₁₄H₁₉N₂O+

SMILES:

Oc1c2ncccc2c(cc1)C[NH+](CC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3341 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -2.11295	SlogP: 1.6315	Reactive groups: 0

Topological Properties
Globularity: 0.0978305	Sterimol/B1: 2.86704	Sterimol/B2: 3.02173	Sterimol/B3: 3.83905
Sterimol/B4: 7.10272	Sterimol/L: 12.0635

Surface and Volume Properties
Accessible surface: 455.951	Positive charged surface: 323.738	Negative charged surface: 128.799	Volume: 245.5
Hydrophobic surface: 338.862	Hydrophilic surface: 117.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00932509
CHEMDIV-ZINC04206713