MMsINC Database Search


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MMsINC code: MMs00932509

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

Oc1c2ncccc2c(cc1)CN(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3849 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.13734	SlogP: 3.0486	Reactive groups: 0

Topological Properties
Globularity: 0.102596	Sterimol/B1: 3.01346	Sterimol/B2: 3.14017	Sterimol/B3: 3.47975
Sterimol/B4: 7.0172	Sterimol/L: 11.9202

Surface and Volume Properties
Accessible surface: 449.062	Positive charged surface: 316.525	Negative charged surface: 128.456	Volume: 240.25
Hydrophobic surface: 334.803	Hydrophilic surface: 114.259

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00932510
CHEMDIV-ZINC04206713