MMsINC Database Search


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MMsINC code: MMs03563469

Type: Neutral
Formula: C₂₂H₂₉N₅

SMILES:

n1c(cc(nc1NNC/1=CCC\C\1=C\c1ccc(N(CC)CC)cc1)C)C

InChI:

InChI=1/C22H29N5/c1-5-27(6-2)20-12-10-18(11-13-20)15-19-8-7-9-21(19)25-26-22-23-16(3)14-17(4)24-22/h9-15,25H,5-8H2,1-4H3,(H,23,24,26)/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.403 kcal/mol

Physical Properties
Molecular Weight: 363.509 g/mol	logS: -4.17763	SlogP: 4.61744	Reactive groups: 0

Topological Properties
Globularity: 0.166834	Sterimol/B1: 2.30381	Sterimol/B2: 3.15897	Sterimol/B3: 6.71279
Sterimol/B4: 9.58959	Sterimol/L: 13.8648

Surface and Volume Properties
Accessible surface: 610.797	Positive charged surface: 426.375	Negative charged surface: 184.422	Volume: 383.875
Hydrophobic surface: 505.481	Hydrophilic surface: 105.316

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.