MMsINC Database Search


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MMsINC code: MMs00394679

Type: Ionized
Formula: C₂₀H₃₁N₂O+

SMILES:

O=C(NC1CC2[NH+](C(C1)CCC2)Cc1ccccc1)C(C)(C)C

InChI:

InChI=1/C20H30N2O/c1-20(2,3)19(23)21-16-12-17-10-7-11-18(13-16)22(17)14-15-8-5-4-6-9-15/h4-6,8-9,16-18H,7,10-14H2,1-3H3,(H,21,23)/p+1/t16-,17+,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1977 kcal/mol

Physical Properties
Molecular Weight: 315.481 g/mol	logS: -3.32371	SlogP: 2.5837	Reactive groups: 0

Topological Properties
Globularity: 0.127981	Sterimol/B1: 3.30197	Sterimol/B2: 3.73082	Sterimol/B3: 4.18145
Sterimol/B4: 7.82126	Sterimol/L: 14.9862

Surface and Volume Properties
Accessible surface: 594.264	Positive charged surface: 422.622	Negative charged surface: 171.642	Volume: 345.625
Hydrophobic surface: 517.893	Hydrophilic surface: 76.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs00394678
ASINEX-ZINC04887926