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NCID-ZINC01596786

MMsINC code: MMs02250752

Type: Ionized
Formula: C₂₅H₃₈NO+

SMILES:

OC(CC[NH+](CCCC)CCCC)c1c2c(c3CCCCc3c1)cccc2

InChI:

InChI=1/C25H37NO/c1-3-5-16-26(17-6-4-2)18-15-25(27)24-19-20-11-7-8-12-21(20)22-13-9-10-14-23(22)24/h9-10,13-14,19,25,27H,3-8,11-12,15-18H2,1-2H3/p+1/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6896 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.585 g/mol	logS: -7.07369	SlogP: 4.72264	Reactive groups: 0

Topological Properties
Globularity: 0.0930481	Sterimol/B1: 2.29338	Sterimol/B2: 2.57191	Sterimol/B3: 6.12981
Sterimol/B4: 10.4397	Sterimol/L: 16.9953

Surface and Volume Properties
Accessible surface: 733.478	Positive charged surface: 537.952	Negative charged surface: 185.595	Volume: 418.625
Hydrophobic surface: 641.843	Hydrophilic surface: 91.635

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

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Parent related molecule:

MMs02250751
NCID-ZINC01596786