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IBS-ZINC02299514

MMsINC code: MMs01827151

Type: Ionized
Formula: C₂₁H₂₆NO+

SMILES:

OC1C2CCCC1C([NH+](C)C2c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25NO/c1-22-19(15-9-4-2-5-10-15)17-13-8-14-18(21(17)23)20(22)16-11-6-3-7-12-16/h2-7,9-12,17-21,23H,8,13-14H2,1H3/p+1/t17-,18+,19-,20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4054 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 308.445 g/mol	logS: -4.1664	SlogP: 2.9655	Reactive groups: 0

Topological Properties
Globularity: 0.212039	Sterimol/B1: 2.31167	Sterimol/B2: 2.97037	Sterimol/B3: 5.79714
Sterimol/B4: 6.87041	Sterimol/L: 14.5812

Surface and Volume Properties
Accessible surface: 538.901	Positive charged surface: 359.867	Negative charged surface: 179.034	Volume: 330.875
Hydrophobic surface: 485.205	Hydrophilic surface: 53.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs01827150
IBS-ZINC02299514