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MMsINC code: MMs02071017

Type: Neutral
Formula: C₂₁H₃₂N₆O₂

SMILES:

O=C1N(CCN2CCCCC2)C(=O)N(c2nc3n(c12)C(C)=C(N3CCCC)C)C

InChI:

InChI=1/C21H32N6O2/c1-5-6-12-25-15(2)16(3)27-17-18(22-20(25)27)23(4)21(29)26(19(17)28)14-13-24-10-8-7-9-11-24/h5-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6754 kcal/mol

Physical Properties
Molecular Weight: 400.527 g/mol	logS: -3.7142	SlogP: 3.2095	Reactive groups: 0

Topological Properties
Globularity: 0.0348314	Sterimol/B1: 2.25278	Sterimol/B2: 4.4508	Sterimol/B3: 5.08731
Sterimol/B4: 6.41974	Sterimol/L: 20.9487

Surface and Volume Properties
Accessible surface: 706.044	Positive charged surface: 554.111	Negative charged surface: 151.933	Volume: 399.5
Hydrophobic surface: 594.21	Hydrophilic surface: 111.834

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02071018
IFLAB-ZINC05144730