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MMsINC code: MMs00993249

Type: Neutral
Formula: C₂₀H₂₆N₄O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCCN1CCCCC1C

InChI:

InChI=1/C20H26N4O/c1-14-7-8-17-16(12-14)18-19(22-17)20(25)24(13-21-18)11-5-10-23-9-4-3-6-15(23)2/h7-8,12-13,15,22H,3-6,9-11H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9911 kcal/mol

Physical Properties
Molecular Weight: 338.455 g/mol	logS: -4.0795	SlogP: 3.85642	Reactive groups: 0

Topological Properties
Globularity: 0.0507762	Sterimol/B1: 3.09428	Sterimol/B2: 3.65476	Sterimol/B3: 3.91581
Sterimol/B4: 5.90819	Sterimol/L: 18.9004

Surface and Volume Properties
Accessible surface: 628.512	Positive charged surface: 445.147	Negative charged surface: 177.428	Volume: 343.375
Hydrophobic surface: 509.859	Hydrophilic surface: 118.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00993250
CHEMDIV-ZINC05152203