MMsINC Database Search


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MMsINC code: MMs01617359

Type: Neutral
Formula: C₂₀H₃₁N₃O₃

SMILES:

O=C(N(CCCC)CCCC)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1

InChI:

InChI=1/C20H31N3O3/c1-3-5-12-22(13-6-4-2)20(24)17-10-11-18(19(16-17)23(25)26)21-14-8-7-9-15-21/h10-11,16H,3-9,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.725 kcal/mol

Physical Properties
Molecular Weight: 361.486 g/mol	logS: -4.98521	SlogP: 4.6275	Reactive groups: 0

Topological Properties
Globularity: 0.0603448	Sterimol/B1: 2.93421	Sterimol/B2: 4.46438	Sterimol/B3: 4.47399
Sterimol/B4: 8.53203	Sterimol/L: 18.4947

Surface and Volume Properties
Accessible surface: 651.621	Positive charged surface: 451.856	Negative charged surface: 199.765	Volume: 367.25
Hydrophobic surface: 501.901	Hydrophilic surface: 149.72

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.