MMsINC Database Search


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MMsINC code: MMs00874812

Type: Neutral
Formula: C₂₂H₂₃N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1)CCCC)-c1cc(ccc1)C

InChI:

InChI=1/C22H23N5/c1-3-4-7-17-9-11-18(12-10-17)26-21-20-14-25-27(22(20)24-15-23-21)19-8-5-6-16(2)13-19/h5-6,8-15H,3-4,7H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6321 kcal/mol

Physical Properties
Molecular Weight: 357.461 g/mol	logS: -7.47791	SlogP: 5.21009	Reactive groups: 0

Topological Properties
Globularity: 0.0184971	Sterimol/B1: 2.25871	Sterimol/B2: 4.23821	Sterimol/B3: 4.51652
Sterimol/B4: 4.82978	Sterimol/L: 22.7162

Surface and Volume Properties
Accessible surface: 675.173	Positive charged surface: 451.597	Negative charged surface: 218.989	Volume: 364.25
Hydrophobic surface: 580.461	Hydrophilic surface: 94.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.