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MMsINC code: MMs01150391

Type: Neutral
Formula: C₂₃H₃₂N₆O

SMILES:

O=C(NCCCC)N1Cc2c(nc(nc2N2CCN(CC2)C)-c2ccccc2)CC1

InChI:

InChI=1/C23H32N6O/c1-3-4-11-24-23(30)29-12-10-20-19(17-29)22(28-15-13-27(2)14-16-28)26-21(25-20)18-8-6-5-7-9-18/h5-9H,3-4,10-17H2,1-2H3,(H,24,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.81 kcal/mol

Physical Properties
Molecular Weight: 408.55 g/mol	logS: -4.52115	SlogP: 3.02957	Reactive groups: 0

Topological Properties
Globularity: 0.108497	Sterimol/B1: 2.27896	Sterimol/B2: 6.10407	Sterimol/B3: 6.2135
Sterimol/B4: 7.34432	Sterimol/L: 19.3679

Surface and Volume Properties
Accessible surface: 734.988	Positive charged surface: 566.861	Negative charged surface: 162.852	Volume: 415.5
Hydrophobic surface: 641.977	Hydrophilic surface: 93.011

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

MMs01150392
COMGENEX-ZINC04590220