MMsINC Database Search


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MMsINC code: MMs00904485

Type: Neutral
Formula: C₁₂H₁₈N₂O₂

SMILES:

OC(=O)CCCCCNCc1ccncc1

InChI:

InChI=1/C12H18N2O2/c15-12(16)4-2-1-3-7-14-10-11-5-8-13-9-6-11/h5-6,8-9,14H,1-4,7,10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8588 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -0.35031	SlogP: 2.0826	Reactive groups: 0

Topological Properties
Globularity: 0.0511953	Sterimol/B1: 2.50206	Sterimol/B2: 3.18541	Sterimol/B3: 3.67874
Sterimol/B4: 4.81562	Sterimol/L: 17.2944

Surface and Volume Properties
Accessible surface: 497.127	Positive charged surface: 378.619	Negative charged surface: 118.507	Volume: 230.75
Hydrophobic surface: 358.525	Hydrophilic surface: 138.602

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.