MMsINC Database Search


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MMsINC code: MMs00441434

Type: Neutral
Formula: C₂₂H₃₂N₆O₂

SMILES:

O=C1N(CCN2CCCCC2)C(=O)N(c2nc3n(c12)C(C)=C(N3C1CCCC1)C)C

InChI:

InChI=1/C22H32N6O2/c1-15-16(2)28-18-19(23-21(28)27(15)17-9-5-6-10-17)24(3)22(30)26(20(18)29)14-13-25-11-7-4-8-12-25/h17H,4-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0939 kcal/mol

Physical Properties
Molecular Weight: 412.538 g/mol	logS: -3.62592	SlogP: 3.352	Reactive groups: 0

Topological Properties
Globularity: 0.0437778	Sterimol/B1: 2.33961	Sterimol/B2: 2.52873	Sterimol/B3: 4.26974
Sterimol/B4: 9.14075	Sterimol/L: 18.9918

Surface and Volume Properties
Accessible surface: 688.132	Positive charged surface: 529.688	Negative charged surface: 158.444	Volume: 406.25
Hydrophobic surface: 620.087	Hydrophilic surface: 68.045

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

MMs00441435
ASINEX-ZINC05252182