MMsINC Database Search


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MMsINC code: MMs00074202

Type: Ionized
Formula: C₁₇H₂₅N₂O₂+

SMILES:

O1CC[NH+](CC1)CC(O)Cn1c2c(cccc2)c(C)c1C

InChI:

InChI=1/C17H24N2O2/c1-13-14(2)19(17-6-4-3-5-16(13)17)12-15(20)11-18-7-9-21-10-8-18/h3-6,15,20H,7-12H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9871 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -2.00509	SlogP: 0.80054	Reactive groups: 0

Topological Properties
Globularity: 0.102986	Sterimol/B1: 3.17373	Sterimol/B2: 3.24584	Sterimol/B3: 4.43852
Sterimol/B4: 7.49459	Sterimol/L: 14.6985

Surface and Volume Properties
Accessible surface: 544.752	Positive charged surface: 399.421	Negative charged surface: 139.673	Volume: 302.5
Hydrophobic surface: 487.858	Hydrophilic surface: 56.894

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:

MMs00074201
ASINEX-ZINC00096669