MMsINC Database Search


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MMsINC code: MMs02713222

Type: Neutral
Formula: C₂₁H₁₉N₃

SMILES:

n1c2c(n(CC=C)c1NCc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C21H19N3/c1-2-14-24-20-13-6-5-12-19(20)23-21(24)22-15-17-10-7-9-16-8-3-4-11-18(16)17/h2-13H,1,14-15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2774 kcal/mol

Physical Properties
Molecular Weight: 313.404 g/mol	logS: -6.2388	SlogP: 5.5204	Reactive groups: 0

Topological Properties
Globularity: 0.121601	Sterimol/B1: 2.37339	Sterimol/B2: 2.86021	Sterimol/B3: 5.27497
Sterimol/B4: 7.67687	Sterimol/L: 16.0203

Surface and Volume Properties
Accessible surface: 576.144	Positive charged surface: 336.223	Negative charged surface: 231.066	Volume: 324
Hydrophobic surface: 494.392	Hydrophilic surface: 81.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.