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MMsINC code: MMs00969801

Type: Neutral
Formula: C₁₉H₃₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCCCC)CN1CC(CCC1)C)C

InChI:

InChI=1/C19H31N5O2/c1-5-6-7-11-24-15(13-23-10-8-9-14(2)12-23)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)=-6.12579 kcal/mol

Physical Properties
Molecular Weight: 361.49 g/mol	logS: -2.90694	SlogP: 3.4798	Reactive groups: 0

Topological Properties
Globularity: 0.100942	Sterimol/B1: 2.22127	Sterimol/B2: 3.59475	Sterimol/B3: 3.94203
Sterimol/B4: 12.6603	Sterimol/L: 15.638

Surface and Volume Properties
Accessible surface: 659.649	Positive charged surface: 541.237	Negative charged surface: 118.412	Volume: 367.875
Hydrophobic surface: 532.915	Hydrophilic surface: 126.734

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

MMs00969802
CHEMDIV-ZINC04930345