MMsINC Database Search


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MMsINC code: MMs00077803

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(Cc1nc2c(n1CCC)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C18H20N2O2/c1-3-12-20-17-7-5-4-6-16(17)19-18(20)13-22-15-10-8-14(21-2)9-11-15/h4-11H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8772 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.92805	SlogP: 4.5667	Reactive groups: 0

Topological Properties
Globularity: 0.0659251	Sterimol/B1: 2.04273	Sterimol/B2: 3.04263	Sterimol/B3: 4.15149
Sterimol/B4: 8.7472	Sterimol/L: 17.7747

Surface and Volume Properties
Accessible surface: 567.969	Positive charged surface: 372.291	Negative charged surface: 195.679	Volume: 301.875
Hydrophobic surface: 499.433	Hydrophilic surface: 68.536

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.