MMsINC Database Search


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MMsINC code: MMs00969798

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.74279 kcal/mol

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

Topological Properties
Globularity: 0.13549	Sterimol/B1: 2.2631	Sterimol/B2: 3.49674	Sterimol/B3: 4.70697
Sterimol/B4: 12.5689	Sterimol/L: 15.9372

Surface and Volume Properties
Accessible surface: 654.703	Positive charged surface: 530.091	Negative charged surface: 124.611	Volume: 366
Hydrophobic surface: 518.488	Hydrophilic surface: 136.215

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

MMs00969799
CHEMDIV-ZINC04930341