MMsINC Database Search


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MMsINC code: MMs02041176

Type: Neutral
Formula: C₂₂H₂₃N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1)CCCC)-c1ccc(cc1)C

InChI:

InChI=1/C22H23N5/c1-3-4-5-17-8-10-18(11-9-17)26-21-20-14-25-27(22(20)24-15-23-21)19-12-6-16(2)7-13-19/h6-15H,3-5H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6265 kcal/mol

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

Topological Properties
Globularity: 0.0181141	Sterimol/B1: 2.26349	Sterimol/B2: 3.3315	Sterimol/B3: 4.54376
Sterimol/B4: 5.33038	Sterimol/L: 22.7721

Surface and Volume Properties
Accessible surface: 673.063	Positive charged surface: 451.032	Negative charged surface: 217.444	Volume: 363.625
Hydrophobic surface: 578.351	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.