MMsINC Database Search


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MMsINC code: MMs02276838

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O(CC)c1cc2c3c([nH]c2cc1)c(c1c(cncc1)c3C)C

InChI:

InChI=1/C19H18N2O/c1-4-22-13-5-6-17-15(9-13)18-11(2)16-10-20-8-7-14(16)12(3)19(18)21-17/h5-10,21H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1493 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -5.15318	SlogP: 4.88484	Reactive groups: 0

Topological Properties
Globularity: 0.0102698	Sterimol/B1: 2.37461	Sterimol/B2: 2.51343	Sterimol/B3: 3.86059
Sterimol/B4: 5.81635	Sterimol/L: 17.191

Surface and Volume Properties
Accessible surface: 524.917	Positive charged surface: 334.8	Negative charged surface: 168.806	Volume: 290.875
Hydrophobic surface: 463.255	Hydrophilic surface: 61.662

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.