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NCID-ZINC05082445

MMsINC code: MMs02438071

Type: Ionized
Formula: C₂₉H₃₂NO₂+

SMILES:

O=C(CC1[NH+](CCc2ccccc2)C(CCC1)CC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C29H31NO2/c31-28(24-13-6-2-7-14-24)21-26-17-10-18-27(22-29(32)25-15-8-3-9-16-25)30(26)20-19-23-11-4-1-5-12-23/h1-9,11-16,26-27H,10,17-22H2/p+1/t26-,27+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0946 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 426.58 g/mol	logS: -6.0099	SlogP: 4.58107	Reactive groups: 0

Topological Properties
Globularity: 0.0762801	Sterimol/B1: 2.54582	Sterimol/B2: 3.46717	Sterimol/B3: 4.51167
Sterimol/B4: 11.7482	Sterimol/L: 20.0309

Surface and Volume Properties
Accessible surface: 759.673	Positive charged surface: 443.795	Negative charged surface: 315.878	Volume: 453.375
Hydrophobic surface: 697.689	Hydrophilic surface: 61.984

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs02438070
NCID-ZINC05082445