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MMsINC code: MMs00895963

Type: Neutral
Formula: C₂₃H₂₆N₄O₂

SMILES:

O=C1N(N=C(C=C1)c1ccccc1)CC(=O)NCCCN(Cc1ccccc1)C

InChI:

InChI=1/C23H26N4O2/c1-26(17-19-9-4-2-5-10-19)16-8-15-24-22(28)18-27-23(29)14-13-21(25-27)20-11-6-3-7-12-20/h2-7,9-14H,8,15-18H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.016 kcal/mol

Physical Properties
Molecular Weight: 390.487 g/mol	logS: -4.65785	SlogP: 2.6938	Reactive groups: 0

Topological Properties
Globularity: 0.0235311	Sterimol/B1: 3.31594	Sterimol/B2: 3.76806	Sterimol/B3: 4.03426
Sterimol/B4: 6.93941	Sterimol/L: 22.6216

Surface and Volume Properties
Accessible surface: 720.88	Positive charged surface: 464.739	Negative charged surface: 256.141	Volume: 394.5
Hydrophobic surface: 615.831	Hydrophilic surface: 105.049

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00895964
CHEMDIV-ZINC02943416