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MMsINC code: MMs01036851

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O(C)c1cc2[nH]c3c(N=CN(CCCN4CCCCC4C)C3=O)c2cc1

InChI:

InChI=1/C20H26N4O2/c1-14-6-3-4-9-23(14)10-5-11-24-13-21-18-16-8-7-15(26-2)12-17(16)22-19(18)20(24)25/h7-8,12-14,22H,3-6,9-11H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2006 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -3.65596	SlogP: 3.5566	Reactive groups: 0

Topological Properties
Globularity: 0.0487432	Sterimol/B1: 2.14258	Sterimol/B2: 3.14448	Sterimol/B3: 4.67408
Sterimol/B4: 6.79741	Sterimol/L: 20.4241

Surface and Volume Properties
Accessible surface: 640.279	Positive charged surface: 475.664	Negative charged surface: 158.944	Volume: 350.875
Hydrophobic surface: 510.111	Hydrophilic surface: 130.168

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01036852
CHEMDIV-ZINC06809325