MMsINC Database Search


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MMsINC code: MMs02702159

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(CC(=O)Nc1c2ncccc2ccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H18N2O2/c1-13-8-9-16(11-14(13)2)23-12-18(22)21-17-7-3-5-15-6-4-10-20-19(15)17/h3-11H,12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.6 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.96807	SlogP: 3.86914	Reactive groups: 0

Topological Properties
Globularity: 0.0119343	Sterimol/B1: 2.48692	Sterimol/B2: 3.35407	Sterimol/B3: 3.69509
Sterimol/B4: 6.14552	Sterimol/L: 18.2373

Surface and Volume Properties
Accessible surface: 586.59	Positive charged surface: 359.555	Negative charged surface: 220.784	Volume: 301.125
Hydrophobic surface: 517.551	Hydrophilic surface: 69.039

Pharmacophoric Properties
Hydrogen bond donors: 1	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.