MMsINC Database Search


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MMsINC code: MMs00851591

Type: Neutral
Formula: C₁₉H₂₁N₅

SMILES:

n1cnc2n(ncc2c1NCCC=1CCCCC=1)-c1ccccc1

InChI:

InChI=1/C19H21N5/c1-3-7-15(8-4-1)11-12-20-18-17-13-23-24(19(17)22-14-21-18)16-9-5-2-6-10-16/h2,5-7,9-10,13-14H,1,3-4,8,11-12H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.389 kcal/mol

Physical Properties
Molecular Weight: 319.412 g/mol	logS: -5.1279	SlogP: 4.1179	Reactive groups: 0

Topological Properties
Globularity: 0.0322593	Sterimol/B1: 3.57429	Sterimol/B2: 3.74774	Sterimol/B3: 3.97478
Sterimol/B4: 4.8169	Sterimol/L: 19.9358

Surface and Volume Properties
Accessible surface: 604.631	Positive charged surface: 427.572	Negative charged surface: 171.036	Volume: 321.125
Hydrophobic surface: 512.079	Hydrophilic surface: 92.552

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.