MMsINC Database Search


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MMsINC code: MMs01166981

Type: Ionized
Formula: C₂₄H₃₉N₂O₂+

SMILES:

O(CC[NH+](Cc1n(ccc1)Cc1ccc(cc1)C(C)(C)C)CC(O)CCC)C

InChI:

InChI=1/C24H38N2O2/c1-6-8-23(27)19-25(15-16-28-5)18-22-9-7-14-26(22)17-20-10-12-21(13-11-20)24(2,3)4/h7,9-14,23,27H,6,8,15-19H2,1-5H3/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1587 kcal/mol

Physical Properties
Molecular Weight: 387.588 g/mol	logS: -4.49387	SlogP: 3.559	Reactive groups: 0

Topological Properties
Globularity: 0.133135	Sterimol/B1: 1.99463	Sterimol/B2: 3.64723	Sterimol/B3: 6.05163
Sterimol/B4: 12.1442	Sterimol/L: 16.5019

Surface and Volume Properties
Accessible surface: 736.882	Positive charged surface: 553.74	Negative charged surface: 183.142	Volume: 433.75
Hydrophobic surface: 611.441	Hydrophilic surface: 125.441

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

search links for this molecule:

Parent related molecule:

MMs01166980
COMGENEX-ZINC04907716