MMsINC Database Search


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MMsINC code: MMs02859062

Type: Neutral
Formula: C₂₀H₃₁N₅

SMILES:

n1cnc2ncc3CCCCc3c2c1NC(CCCN(CC)CC)C

InChI:

InChI=1/C20H31N5/c1-4-25(5-2)12-8-9-15(3)24-20-18-17-11-7-6-10-16(17)13-21-19(18)22-14-23-20/h13-15H,4-12H2,1-3H3,(H,21,22,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6452 kcal/mol

Physical Properties
Molecular Weight: 341.503 g/mol	logS: -5.06691	SlogP: 3.82594	Reactive groups: 0

Topological Properties
Globularity: 0.210318	Sterimol/B1: 2.4197	Sterimol/B2: 4.19916	Sterimol/B3: 6.58055
Sterimol/B4: 7.80132	Sterimol/L: 13.4206

Surface and Volume Properties
Accessible surface: 607.112	Positive charged surface: 473.061	Negative charged surface: 128.005	Volume: 357.75
Hydrophobic surface: 458.406	Hydrophilic surface: 148.706

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

MMs02859063
PUBCHEM-ZINC02031930