MMsINC Database Search


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MMsINC code: MMs00703010

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C/1N(c2c(cccc2)\C\1=C\1/N(CCC/1)C)CC

InChI:

InChI=1/C15H18N2O/c1-3-17-12-8-5-4-7-11(12)14(15(17)18)13-9-6-10-16(13)2/h4-5,7-8H,3,6,9-10H2,1-2H3/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8035 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -2.64197	SlogP: 2.4898	Reactive groups: 0

Topological Properties
Globularity: 0.0626435	Sterimol/B1: 2.13536	Sterimol/B2: 2.22803	Sterimol/B3: 3.84237
Sterimol/B4: 8.04679	Sterimol/L: 11.828

Surface and Volume Properties
Accessible surface: 457.202	Positive charged surface: 340.764	Negative charged surface: 116.438	Volume: 248.375
Hydrophobic surface: 409.354	Hydrophilic surface: 47.848

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.