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MMsINC code: MMs01134808

Type: Neutral
Formula: C₂₁H₂₈N₆O

SMILES:

O=C(NCc1ccccc1)N1Cc2c(nc(nc2N2CCN(CC2)C)C)CC1

InChI:

InChI=1/C21H28N6O/c1-16-23-19-8-9-27(21(28)22-14-17-6-4-3-5-7-17)15-18(19)20(24-16)26-12-10-25(2)11-13-26/h3-7H,8-15H2,1-2H3,(H,22,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1569 kcal/mol

Physical Properties
Molecular Weight: 380.496 g/mol	logS: -2.55148	SlogP: 2.33749	Reactive groups: 0

Topological Properties
Globularity: 0.163047	Sterimol/B1: 2.76711	Sterimol/B2: 5.21008	Sterimol/B3: 5.53137
Sterimol/B4: 8.28114	Sterimol/L: 15.2929

Surface and Volume Properties
Accessible surface: 672.587	Positive charged surface: 522.948	Negative charged surface: 149.64	Volume: 380
Hydrophobic surface: 593.588	Hydrophilic surface: 78.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01134809
COMGENEX-ZINC04379087