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MMsINC code: MMs00895815

Type: Neutral
Formula: C₂₃H₂₈N₄O₃

SMILES:

O(CC)c1ccc(N2N=C(c3c(cccc3)C2=O)C(=O)NCCN(CC)CC)cc1

InChI:

InChI=1/C23H28N4O3/c1-4-26(5-2)16-15-24-22(28)21-19-9-7-8-10-20(19)23(29)27(25-21)17-11-13-18(14-12-17)30-6-3/h7-14H,4-6,15-16H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.202 kcal/mol

Physical Properties
Molecular Weight: 408.502 g/mol	logS: -5.01179	SlogP: 2.9078	Reactive groups: 0

Topological Properties
Globularity: 0.0427383	Sterimol/B1: 2.19044	Sterimol/B2: 3.50407	Sterimol/B3: 5.42953
Sterimol/B4: 11.9023	Sterimol/L: 18.8696

Surface and Volume Properties
Accessible surface: 739.459	Positive charged surface: 500.039	Negative charged surface: 239.42	Volume: 405.5
Hydrophobic surface: 586.829	Hydrophilic surface: 152.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00895816
CHEMDIV-ZINC02942879