MMsINC Database Search


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MMsINC code: MMs02448348

Type: Ionized
Formula: C₂₄H₃₈NO₃+

SMILES:

O(CCOCC[NH+](CC=C(C)C)CC=C(C)C)c1ccc(cc1OC)CC=C

InChI:

InChI=1/C24H37NO3/c1-7-8-22-9-10-23(24(19-22)26-6)28-18-17-27-16-15-25(13-11-20(2)3)14-12-21(4)5/h7,9-12,19H,1,8,13-18H2,2-6H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6747 kcal/mol

Physical Properties
Molecular Weight: 388.572 g/mol	logS: -5.28745	SlogP: 3.63637	Reactive groups: 0

Topological Properties
Globularity: 0.1966	Sterimol/B1: 2.4651	Sterimol/B2: 5.15295	Sterimol/B3: 5.50973
Sterimol/B4: 9.33405	Sterimol/L: 16.6549

Surface and Volume Properties
Accessible surface: 766.821	Positive charged surface: 583.336	Negative charged surface: 183.485	Volume: 438.125
Hydrophobic surface: 680.019	Hydrophilic surface: 86.802

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02448347
NCID-ZINC05202804