MMsINC Database Search


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MMsINC code: MMs01944642

Type: Ionized
Formula: C₁₇H₂₄NO₂+

SMILES:

O(C(=O)c1ccccc1)C1CC([NH+](CC1C)CC=C)C

InChI:

InChI=1/C17H23NO2/c1-4-10-18-12-13(2)16(11-14(18)3)20-17(19)15-8-6-5-7-9-15/h4-9,13-14,16H,1,10-12H2,2-3H3/p+1/t13-,14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.865 kcal/mol

Physical Properties
Molecular Weight: 274.384 g/mol	logS: -3.2177	SlogP: 1.7112	Reactive groups: 0

Topological Properties
Globularity: 0.0951525	Sterimol/B1: 2.39241	Sterimol/B2: 3.81831	Sterimol/B3: 4.43303
Sterimol/B4: 6.55119	Sterimol/L: 16.4626

Surface and Volume Properties
Accessible surface: 547.802	Positive charged surface: 354.816	Negative charged surface: 192.986	Volume: 297.375
Hydrophobic surface: 425.55	Hydrophilic surface: 122.252

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01944641
IBS-ZINC05369970