MMsINC Database Search


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MMsINC code: MMs02274317

Type: Ionized
Formula: C₂₄H₂₈NO+

SMILES:

OC(Cc1c2c(ccc1)cccc2)C[NH+]1CCC(CC1)c1ccccc1

InChI:

InChI=1/C24H27NO/c26-23(17-22-11-6-10-21-9-4-5-12-24(21)22)18-25-15-13-20(14-16-25)19-7-2-1-3-8-19/h1-12,20,23,26H,13-18H2/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6485 kcal/mol

Physical Properties
Molecular Weight: 346.494 g/mol	logS: -5.22506	SlogP: 3.20567	Reactive groups: 0

Topological Properties
Globularity: 0.0814674	Sterimol/B1: 3.28633	Sterimol/B2: 3.42576	Sterimol/B3: 4.88706
Sterimol/B4: 6.7412	Sterimol/L: 17.9801

Surface and Volume Properties
Accessible surface: 644.634	Positive charged surface: 424.415	Negative charged surface: 212.417	Volume: 373.75
Hydrophobic surface: 610.619	Hydrophilic surface: 34.015

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:

MMs02274316
NCID-ZINC01628493