MMsINC Database Search


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MMsINC code: MMs02176398

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(NNc1ccccc1)C1CCCCC1

InChI:

InChI=1/C13H18N2O/c16-13(11-7-3-1-4-8-11)15-14-12-9-5-2-6-10-12/h2,5-6,9-11,14H,1,3-4,7-8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1109 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -3.13878	SlogP: 2.71	Reactive groups: 0

Topological Properties
Globularity: 0.0347293	Sterimol/B1: 2.97214	Sterimol/B2: 3.18158	Sterimol/B3: 3.22003
Sterimol/B4: 4.86531	Sterimol/L: 14.7859

Surface and Volume Properties
Accessible surface: 460.114	Positive charged surface: 301.061	Negative charged surface: 159.053	Volume: 227.375
Hydrophobic surface: 405.205	Hydrophilic surface: 54.909

Pharmacophoric Properties
Hydrogen bond donors: 2	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.