MMsINC Database Search


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MMsINC code: MMs00124378

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(NCc1ncccc1)CCC1CCCC1

InChI:

InChI=1/C14H20N2O/c17-14(9-8-12-5-1-2-6-12)16-11-13-7-3-4-10-15-13/h3-4,7,10,12H,1-2,5-6,8-9,11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1427 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -3.10898	SlogP: 2.9346	Reactive groups: 0

Topological Properties
Globularity: 0.0438357	Sterimol/B1: 2.29883	Sterimol/B2: 3.35569	Sterimol/B3: 3.98837
Sterimol/B4: 4.45128	Sterimol/L: 16.6677

Surface and Volume Properties
Accessible surface: 512.15	Positive charged surface: 383.066	Negative charged surface: 129.084	Volume: 246.875
Hydrophobic surface: 444.207	Hydrophilic surface: 67.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.