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NCID-ZINC01706306

MMsINC code: MMs02334690

Type: Ionized
Formula: C₂₇H₃₈NO+

SMILES:

OC(CC[NH+](CCCCC)CCCCC)c1c2c(c3c(c1)cccc3)cccc2

InChI:

InChI=1/C27H37NO/c1-3-5-11-18-28(19-12-6-4-2)20-17-27(29)26-21-22-13-7-8-14-23(22)24-15-9-10-16-25(24)26/h7-10,13-16,21,27,29H,3-6,11-12,17-20H2,1-2H3/p+1/t27-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7048 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 392.607 g/mol	logS: -8.10577	SlogP: 5.7773	Reactive groups: 0

Topological Properties
Globularity: 0.0902691	Sterimol/B1: 2	Sterimol/B2: 2.633	Sterimol/B3: 5.28127
Sterimol/B4: 12.5726	Sterimol/L: 18.5782

Surface and Volume Properties
Accessible surface: 776.173	Positive charged surface: 526.269	Negative charged surface: 229.64	Volume: 444
Hydrophobic surface: 687.419	Hydrophilic surface: 88.754

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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs02334689
NCID-ZINC01706306