MMsINC Database Search


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MMsINC code: MMs02175746

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C(NCC1N(CCc2c1cccc2)C(=O)C)c1ccccc1

InChI:

InChI=1/C19H20N2O2/c1-14(22)21-12-11-15-7-5-6-10-17(15)18(21)13-20-19(23)16-8-3-2-4-9-16/h2-10,18H,11-13H2,1H3,(H,20,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.135 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.55672	SlogP: 2.65777	Reactive groups: 0

Topological Properties
Globularity: 0.0573108	Sterimol/B1: 1.9987	Sterimol/B2: 2.3279	Sterimol/B3: 4.31429
Sterimol/B4: 8.70138	Sterimol/L: 16.0916

Surface and Volume Properties
Accessible surface: 553.341	Positive charged surface: 332.496	Negative charged surface: 220.845	Volume: 307.625
Hydrophobic surface: 505.401	Hydrophilic surface: 47.94

Pharmacophoric Properties
Hydrogen bond donors: 1	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.