MMsINC Database Search


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MMsINC code: MMs02899308

Type: Neutral
Formula: C₂₀H₃₀N₄O

SMILES:

O1CCN(CC1)CCc1nc(NCCCCCC)c2c(n1)cccc2

InChI:

InChI=1/C20H30N4O/c1-2-3-4-7-11-21-20-17-8-5-6-9-18(17)22-19(23-20)10-12-24-13-15-25-16-14-24/h5-6,8-9H,2-4,7,10-16H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2853 kcal/mol

Physical Properties
Molecular Weight: 342.487 g/mol	logS: -4.373	SlogP: 3.49667	Reactive groups: 0

Topological Properties
Globularity: 0.0366999	Sterimol/B1: 3.21578	Sterimol/B2: 3.37273	Sterimol/B3: 3.41866
Sterimol/B4: 10.7435	Sterimol/L: 18.4036

Surface and Volume Properties
Accessible surface: 684.356	Positive charged surface: 536.399	Negative charged surface: 142.548	Volume: 358.75
Hydrophobic surface: 602.124	Hydrophilic surface: 82.232

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

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

MMs02899309
PUBCHEM-ZINC02548534