MMsINC Database Search


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MMsINC code: MMs00069863

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C19H20N2O2/c1-13(11-15-12-20-18-6-4-3-5-17(15)18)21-19(22)14-7-9-16(23-2)10-8-14/h3-10,12-13,20H,11H2,1-2H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1555 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.02787	SlogP: 3.53747	Reactive groups: 0

Topological Properties
Globularity: 0.122206	Sterimol/B1: 1.969	Sterimol/B2: 3.40176	Sterimol/B3: 4.7719
Sterimol/B4: 8.9222	Sterimol/L: 16.3534

Surface and Volume Properties
Accessible surface: 572.562	Positive charged surface: 362.741	Negative charged surface: 205.658	Volume: 313.375
Hydrophobic surface: 468.909	Hydrophilic surface: 103.653

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.