MMsINC Database Search


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MMsINC code: MMs02879052

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(Nc1ccccc1)N(CCCC)CC

InChI:

InChI=1/C13H20N2O/c1-3-5-11-15(4-2)13(16)14-12-9-7-6-8-10-12/h6-10H,3-5,11H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5357 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -2.69361	SlogP: 3.3405	Reactive groups: 0

Topological Properties
Globularity: 0.0987789	Sterimol/B1: 2.30354	Sterimol/B2: 2.877	Sterimol/B3: 4.20613
Sterimol/B4: 7.5906	Sterimol/L: 14.7182

Surface and Volume Properties
Accessible surface: 488.487	Positive charged surface: 332.314	Negative charged surface: 156.173	Volume: 241.375
Hydrophobic surface: 418.13	Hydrophilic surface: 70.357

Pharmacophoric Properties
Hydrogen bond donors: 1	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.