MMsINC Database Search


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MMsINC code: MMs02010114

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C(Nc1nc(ccc1)C)c1cc2CCCCc2cc1

InChI:

InChI=1/C17H18N2O/c1-12-5-4-8-16(18-12)19-17(20)15-10-9-13-6-2-3-7-14(13)11-15/h4-5,8-11H,2-3,6-7H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9915 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -4.59762	SlogP: 3.52106	Reactive groups: 0

Topological Properties
Globularity: 0.0138773	Sterimol/B1: 2.09667	Sterimol/B2: 2.93442	Sterimol/B3: 2.97708
Sterimol/B4: 6.58169	Sterimol/L: 16.4711

Surface and Volume Properties
Accessible surface: 521.708	Positive charged surface: 339.619	Negative charged surface: 182.088	Volume: 272.25
Hydrophobic surface: 470.132	Hydrophilic surface: 51.576

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.