MMsINC Database Search


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MMsINC code: MMs01251775

Type: Neutral
Formula: C₁₈H₂₃N₂O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C18H22N2O3/c21-17-13-15-5-2-1-4-14(15)12-16(17)18(22)19-6-3-7-20-8-10-23-11-9-20/h1-2,4-5,12-13,21H,3,6-11H2,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5176 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -3.41369	SlogP: 0.5804	Reactive groups: 0

Topological Properties
Globularity: 0.0570329	Sterimol/B1: 3.04009	Sterimol/B2: 3.59631	Sterimol/B3: 4.49933
Sterimol/B4: 5.51141	Sterimol/L: 18.8248

Surface and Volume Properties
Accessible surface: 590.211	Positive charged surface: 421.565	Negative charged surface: 156.424	Volume: 316
Hydrophobic surface: 481.411	Hydrophilic surface: 108.8

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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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Ions/Tautomers related molecules

MMs01251776
ENAMINE-ZINC02545273