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MMsINC code: MMs01066888

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(NCCCN(Cc1ccccc1)C)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C21H24N4O/c1-25(16-17-9-4-2-5-10-17)14-8-13-22-21(26)20-15-19(23-24-20)18-11-6-3-7-12-18/h2-7,9-12,15H,8,13-14,16H2,1H3,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2124 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -4.38271	SlogP: 3.595	Reactive groups: 0

Topological Properties
Globularity: 0.0242689	Sterimol/B1: 2.25141	Sterimol/B2: 3.90081	Sterimol/B3: 4.28727
Sterimol/B4: 5.50591	Sterimol/L: 23.0488

Surface and Volume Properties
Accessible surface: 667.723	Positive charged surface: 425.94	Negative charged surface: 241.783	Volume: 358.5
Hydrophobic surface: 551.125	Hydrophilic surface: 116.598

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01066889
CHEMDIV-ZINC06943101