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PUBCHEM-ZINC06096327

MMsINC code: MMs03542433

Type: Ionized
Formula: C₂₉H₃₂NO+

SMILES:

O(C1CC2[NH+](C(C1)CC2)Cc1ccccc1)C1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C29H31NO/c1-2-8-21(9-3-1)20-30-24-16-17-25(30)19-26(18-24)31-29-27-12-6-4-10-22(27)14-15-23-11-5-7-13-28(23)29/h1-13,24-26,29H,14-20H2/p+1/t24-,25+,26+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.653 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.581 g/mol	logS: -6.86094	SlogP: 5.03154	Reactive groups: 0

Topological Properties
Globularity: 0.15279	Sterimol/B1: 3.49558	Sterimol/B2: 5.43639	Sterimol/B3: 5.53892
Sterimol/B4: 7.27731	Sterimol/L: 15.9655

Surface and Volume Properties
Accessible surface: 681.245	Positive charged surface: 439.593	Negative charged surface: 241.652	Volume: 435
Hydrophobic surface: 672.337	Hydrophilic surface: 8.908

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

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:

MMs03542432
PUBCHEM-ZINC06096327