MMsINC Database Search


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MMsINC code: MMs00121202

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(NCc1ccncc1)C1CCCCC1

InChI:

InChI=1/C13H18N2O/c16-13(12-4-2-1-3-5-12)15-10-11-6-8-14-9-7-11/h6-9,12H,1-5,10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2561 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -2.12739	SlogP: 2.5445	Reactive groups: 0

Topological Properties
Globularity: 0.0822154	Sterimol/B1: 2.78614	Sterimol/B2: 2.97677	Sterimol/B3: 4.19036
Sterimol/B4: 4.91864	Sterimol/L: 13.9266

Surface and Volume Properties
Accessible surface: 460.417	Positive charged surface: 354.908	Negative charged surface: 105.509	Volume: 228.25
Hydrophobic surface: 401.499	Hydrophilic surface: 58.918

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.