MMsINC Database Search


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MMsINC code: MMs03331940

Type: Ionized
Formula: C₂₀H₂₂NO₂+

SMILES:

O(C)c1cc2CC[NH+](C3Cc4c(-c(c23)c1O)cccc4)CC=C

InChI:

InChI=1/C20H21NO2/c1-3-9-21-10-8-14-12-17(23-2)20(22)19-15-7-5-4-6-13(15)11-16(21)18(14)19/h3-7,12,16,22H,1,8-11H2,2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6292 kcal/mol

Physical Properties
Molecular Weight: 308.401 g/mol	logS: -4.21072	SlogP: 2.38744	Reactive groups: 0

Topological Properties
Globularity: 0.0602342	Sterimol/B1: 1.969	Sterimol/B2: 3.17784	Sterimol/B3: 3.25556
Sterimol/B4: 11.0527	Sterimol/L: 14.6258

Surface and Volume Properties
Accessible surface: 551.31	Positive charged surface: 386.675	Negative charged surface: 159.399	Volume: 315.625
Hydrophobic surface: 452.295	Hydrophilic surface: 99.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03331939
PUBCHEM-ZINC05639755