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MMsINC code: MMs00922395

Type: Neutral
Formula: C₁₉H₃₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCCCC)CN1CCCCC1C)C

InChI:

InChI=1/C19H31N5O2/c1-5-6-8-12-24-15(13-23-11-9-7-10-14(23)2)20-17-16(24)18(25)22(4)19(26)21(17)3/h14H,5-13H2,1-4H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.52303 kcal/mol

Physical Properties
Molecular Weight: 361.49 g/mol	logS: -3.03238	SlogP: 3.6223	Reactive groups: 0

Topological Properties
Globularity: 0.186274	Sterimol/B1: 2.25388	Sterimol/B2: 3.73691	Sterimol/B3: 5.08006
Sterimol/B4: 12.5027	Sterimol/L: 14.8312

Surface and Volume Properties
Accessible surface: 649.49	Positive charged surface: 519.991	Negative charged surface: 129.499	Volume: 365.125
Hydrophobic surface: 520.353	Hydrophilic surface: 129.137

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00922396
CHEMDIV-ZINC04004428