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MMsINC code: MMs02167741

Type: Neutral
Formula: C₂₁H₂₅N₅O₂

SMILES:

O=C1Nc2c(N(C(=O)CN3CCN(CC3)c3ncccc3)C(C1)C)cccc2

InChI:

InChI=1/C21H25N5O2/c1-16-14-20(27)23-17-6-2-3-7-18(17)26(16)21(28)15-24-10-12-25(13-11-24)19-8-4-5-9-22-19/h2-9,16H,10-15H2,1H3,(H,23,27)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.832 kcal/mol

Physical Properties
Molecular Weight: 379.464 g/mol	logS: -2.86264	SlogP: 1.9675	Reactive groups: 0

Topological Properties
Globularity: 0.0926769	Sterimol/B1: 2.20447	Sterimol/B2: 3.20355	Sterimol/B3: 6.56768
Sterimol/B4: 6.61022	Sterimol/L: 17.1231

Surface and Volume Properties
Accessible surface: 636.987	Positive charged surface: 447.047	Negative charged surface: 189.94	Volume: 367.625
Hydrophobic surface: 509.783	Hydrophilic surface: 127.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02167742
MAYBRIDGE-ZINC04334640