MMsINC Database Search


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MMsINC code: MMs03233017

Type: Neutral
Formula: C₂₂H₂₇N₅

SMILES:

[nH]1c2c(nc1C(n1nnc3c1cccc3)(CCCC)CCCC)cccc2

InChI:

InChI=1/C22H27N5/c1-3-5-15-22(16-6-4-2,21-23-17-11-7-8-12-18(17)24-21)27-20-14-10-9-13-19(20)25-26-27/h7-14H,3-6,15-16H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8393 kcal/mol

Physical Properties
Molecular Weight: 361.493 g/mol	logS: -6.18893	SlogP: 5.7431	Reactive groups: 0

Topological Properties
Globularity: 0.227855	Sterimol/B1: 2.42094	Sterimol/B2: 3.7218	Sterimol/B3: 5.27128
Sterimol/B4: 12.2575	Sterimol/L: 15.8052

Surface and Volume Properties
Accessible surface: 647.461	Positive charged surface: 401.019	Negative charged surface: 246.442	Volume: 371.875
Hydrophobic surface: 542.837	Hydrophilic surface: 104.624

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.