MMsINC Database Search


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MMsINC code: MMs00095824

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

o1c2cc(ccc2nc1CCc1oc2cc(ccc2n1)C)C

InChI:

InChI=1/C18H16N2O2/c1-11-3-5-13-15(9-11)21-17(19-13)7-8-18-20-14-6-4-12(2)10-16(14)22-18/h3-6,9-10H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.251 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -5.12078	SlogP: 4.37098	Reactive groups: 0

Topological Properties
Globularity: 0.0116395	Sterimol/B1: 2.52877	Sterimol/B2: 2.54187	Sterimol/B3: 2.90742
Sterimol/B4: 5.38578	Sterimol/L: 19.4674

Surface and Volume Properties
Accessible surface: 569.9	Positive charged surface: 358.384	Negative charged surface: 211.517	Volume: 284.75
Hydrophobic surface: 486.343	Hydrophilic surface: 83.557

Pharmacophoric Properties
Hydrogen bond donors: 0	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.