MMsINC Database Search


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MMsINC code: MMs00587813

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(C(=O)c1cnc2c(cccc2)c1Nc1ccccc1C)CC

InChI:

InChI=1/C19H18N2O2/c1-3-23-19(22)15-12-20-17-11-7-5-9-14(17)18(15)21-16-10-6-4-8-13(16)2/h4-12H,3H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.842 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.46315	SlogP: 4.46352	Reactive groups: 0

Topological Properties
Globularity: 0.181944	Sterimol/B1: 3.92485	Sterimol/B2: 4.24469	Sterimol/B3: 4.84041
Sterimol/B4: 8.17338	Sterimol/L: 14.5094

Surface and Volume Properties
Accessible surface: 562.427	Positive charged surface: 363.385	Negative charged surface: 195.764	Volume: 302.5
Hydrophobic surface: 491.711	Hydrophilic surface: 70.716

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.