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MMsINC code: MMs02457099

Type: Neutral
Formula: C₂₆H₃₄N₆O₂

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCCN1CCNCC1)ccc2NCCN1CCNCC1

InChI:

InChI=1/C26H34N6O2/c33-25-19-3-1-2-4-20(19)26(34)24-22(30-12-18-32-15-9-28-10-16-32)6-5-21(23(24)25)29-11-17-31-13-7-27-8-14-31/h1-6,27-30H,7-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.195 kcal/mol

Physical Properties
Molecular Weight: 462.598 g/mol	logS: -3.10526	SlogP: 1.0962	Reactive groups: 0

Topological Properties
Globularity: 0.0170746	Sterimol/B1: 2.43469	Sterimol/B2: 3.04191	Sterimol/B3: 3.19919
Sterimol/B4: 12.9544	Sterimol/L: 20.8815

Surface and Volume Properties
Accessible surface: 789.294	Positive charged surface: 631.273	Negative charged surface: 158.021	Volume: 452.375
Hydrophobic surface: 648.766	Hydrophilic surface: 140.528

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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: 0

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Ions/Tautomers related molecules

MMs02457100
NCID-ZINC05385118