MMsINC Database Search


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MMsINC code: MMs00698025

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

o1c2ncnc(NCCCO)c2c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H19N3O2/c25-13-7-12-22-20-18-17(15-8-3-1-4-9-15)19(16-10-5-2-6-11-16)26-21(18)24-14-23-20/h1-6,8-11,14,25H,7,12-13H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6852 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -7.42608	SlogP: 4.3511	Reactive groups: 0

Topological Properties
Globularity: 0.0611004	Sterimol/B1: 2.54685	Sterimol/B2: 3.43053	Sterimol/B3: 3.60598
Sterimol/B4: 10.038	Sterimol/L: 16.9783

Surface and Volume Properties
Accessible surface: 605.819	Positive charged surface: 416.857	Negative charged surface: 184.245	Volume: 336.125
Hydrophobic surface: 452.449	Hydrophilic surface: 153.37

Pharmacophoric Properties
Hydrogen bond donors: 2	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.