MMsINC Database Search


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MMsINC code: MMs01681595

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O(CC(=O)NCc1ccncc1)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C21H20N2O2/c24-21(23-15-18-10-12-22-13-11-18)16-25-20-9-5-4-8-19(20)14-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6127 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -3.92052	SlogP: 3.63397	Reactive groups: 0

Topological Properties
Globularity: 0.0608699	Sterimol/B1: 2.37962	Sterimol/B2: 2.95984	Sterimol/B3: 4.47928
Sterimol/B4: 9.16381	Sterimol/L: 16.9915

Surface and Volume Properties
Accessible surface: 619.939	Positive charged surface: 403.648	Negative charged surface: 216.291	Volume: 336.875
Hydrophobic surface: 556.897	Hydrophilic surface: 63.042

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.