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MMsINC code: MMs01061923

Type: Neutral
Formula: C₂₁H₂₈N₆O

SMILES:

O=C(NCCCN(Cc1ccccc1)C)CCC=1C(=Nn2c(nnc2)C=1C)C

InChI:

InChI=1/C21H28N6O/c1-16-19(17(2)25-27-15-23-24-21(16)27)10-11-20(28)22-12-7-13-26(3)14-18-8-5-4-6-9-18/h4-6,8-9,15H,7,10-14H2,1-3H3,(H,22,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0915 kcal/mol

Physical Properties
Molecular Weight: 380.496 g/mol	logS: -2.71334	SlogP: 2.9741	Reactive groups: 0

Topological Properties
Globularity: 0.0426966	Sterimol/B1: 2.36262	Sterimol/B2: 3.18591	Sterimol/B3: 4.80403
Sterimol/B4: 7.19346	Sterimol/L: 22.1332

Surface and Volume Properties
Accessible surface: 704.089	Positive charged surface: 477.658	Negative charged surface: 226.432	Volume: 385.5
Hydrophobic surface: 580.241	Hydrophilic surface: 123.848

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

MMs01061924
CHEMDIV-ZINC06917630