MMsINC Database Search


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MMsINC code: MMs01261941

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)CCNC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C19H18N2O2/c1-23-16-9-6-14(7-10-16)12-13-20-19(22)18-11-8-15-4-2-3-5-17(15)21-18/h2-11H,12-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2505 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.15222	SlogP: 3.21587	Reactive groups: 0

Topological Properties
Globularity: 0.0318508	Sterimol/B1: 2.57727	Sterimol/B2: 4.41691	Sterimol/B3: 4.74746
Sterimol/B4: 4.78027	Sterimol/L: 20.306

Surface and Volume Properties
Accessible surface: 596.001	Positive charged surface: 373.584	Negative charged surface: 216.468	Volume: 305.625
Hydrophobic surface: 515.317	Hydrophilic surface: 80.684

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.