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MMsINC code: MMs03463341

Type: Neutral
Formula: C₂₁H₂₇N₅O

SMILES:

O=C(N(CCN(C)c1ncccc1NC(C)C)C)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C21H27N5O/c1-15(2)23-18-10-7-11-22-20(18)25(3)12-13-26(4)21(27)19-14-16-8-5-6-9-17(16)24-19/h5-11,14-15,23-24H,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.812 kcal/mol

Physical Properties
Molecular Weight: 365.481 g/mol	logS: -3.09359	SlogP: 3.5916	Reactive groups: 0

Topological Properties
Globularity: 0.0862577	Sterimol/B1: 2.17897	Sterimol/B2: 4.43278	Sterimol/B3: 4.53375
Sterimol/B4: 7.68296	Sterimol/L: 18.2902

Surface and Volume Properties
Accessible surface: 672.783	Positive charged surface: 470.003	Negative charged surface: 197.213	Volume: 373.25
Hydrophobic surface: 581.475	Hydrophilic surface: 91.308

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.