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MMsINC code: MMs01063097

Type: Neutral
Formula: C₂₂H₃₃N₅O

SMILES:

O=C(NCCCN1CCN(CC1)CC)c1cc2ncn(c2cc1)C1CCCC1

InChI:

InChI=1/C22H33N5O/c1-2-25-12-14-26(15-13-25)11-5-10-23-22(28)18-8-9-21-20(16-18)24-17-27(21)19-6-3-4-7-19/h8-9,16-17,19H,2-7,10-15H2,1H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8688 kcal/mol

Physical Properties
Molecular Weight: 383.54 g/mol	logS: -3.27424	SlogP: 3.0043	Reactive groups: 0

Topological Properties
Globularity: 0.0213372	Sterimol/B1: 2.22401	Sterimol/B2: 2.50779	Sterimol/B3: 4.5766
Sterimol/B4: 7.81741	Sterimol/L: 22.1586

Surface and Volume Properties
Accessible surface: 715.779	Positive charged surface: 550.617	Negative charged surface: 165.162	Volume: 396.125
Hydrophobic surface: 619.085	Hydrophilic surface: 96.694

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

MMs01063098
CHEMDIV-ZINC06920048