MMsINC Database Search


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MMsINC code: MMs00848331

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

OC(=O)C1CCC(CC1)CNCc1cccnc1

InChI:

InChI=1/C14H20N2O2/c17-14(18)13-5-3-11(4-6-13)8-16-10-12-2-1-7-15-9-12/h1-2,7,9,11,13,16H,3-6,8,10H2,(H,17,18)/t11-,13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6943 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -0.65181	SlogP: 2.3286	Reactive groups: 0

Topological Properties
Globularity: 0.0692662	Sterimol/B1: 2.39588	Sterimol/B2: 3.42793	Sterimol/B3: 4.55949
Sterimol/B4: 4.71404	Sterimol/L: 15.7426

Surface and Volume Properties
Accessible surface: 500.441	Positive charged surface: 381.138	Negative charged surface: 119.303	Volume: 252.625
Hydrophobic surface: 377.26	Hydrophilic surface: 123.181

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.