MMsINC Database Search


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MMsINC code: MMs00939376

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

OC(=O)C1CCC(CC1)CNCc1ccncc1

InChI:

InChI=1/C14H20N2O2/c17-14(18)13-3-1-11(2-4-13)9-16-10-12-5-7-15-8-6-12/h5-8,11,13,16H,1-4,9-10H2,(H,17,18)/t11-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9957 kcal/mol

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

Topological Properties
Globularity: 0.0937535	Sterimol/B1: 3.02025	Sterimol/B2: 3.4477	Sterimol/B3: 3.83623
Sterimol/B4: 5.12931	Sterimol/L: 13.9417

Surface and Volume Properties
Accessible surface: 491.393	Positive charged surface: 380.299	Negative charged surface: 111.094	Volume: 250.125
Hydrophobic surface: 380.046	Hydrophilic surface: 111.347

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.