MMsINC Database Search


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MMsINC code: MMs00435265

Type: Ionized
Formula: C₂₂H₂₈NO+

SMILES:

OC1(C2C([NH+](CC1)Cc1ccccc1)CCCC2)c1ccccc1

InChI:

InChI=1/C22H27NO/c24-22(19-11-5-2-6-12-19)15-16-23(17-18-9-3-1-4-10-18)21-14-8-7-13-20(21)22/h1-6,9-12,20-21,24H,7-8,13-17H2/p+1/t20-,21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3192 kcal/mol

Physical Properties
Molecular Weight: 322.472 g/mol	logS: -4.49361	SlogP: 3.4997	Reactive groups: 0

Topological Properties
Globularity: 0.131161	Sterimol/B1: 2.82193	Sterimol/B2: 3.54793	Sterimol/B3: 4.32111
Sterimol/B4: 7.78804	Sterimol/L: 15.9106

Surface and Volume Properties
Accessible surface: 585.154	Positive charged surface: 400.313	Negative charged surface: 184.841	Volume: 349.125
Hydrophobic surface: 551.427	Hydrophilic surface: 33.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00435264
ASINEX-ZINC05008147