MMsINC Database Search


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MMsINC code: MMs01684501

Type: Neutral
Formula: C₂₁H₂₄N₃O₃+

SMILES:

O1CC[NH+](CC1)CC1=Nc2c(cccc2)C(=O)N1CCOc1ccccc1

InChI:

InChI=1/C21H23N3O3/c25-21-18-8-4-5-9-19(18)22-20(16-23-10-13-26-14-11-23)24(21)12-15-27-17-6-2-1-3-7-17/h1-9H,10-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0373 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -4.09516	SlogP: 1.1665	Reactive groups: 0

Topological Properties
Globularity: 0.135972	Sterimol/B1: 2.36948	Sterimol/B2: 3.44816	Sterimol/B3: 5.9338
Sterimol/B4: 9.19007	Sterimol/L: 16.159

Surface and Volume Properties
Accessible surface: 641.379	Positive charged surface: 448.079	Negative charged surface: 193.3	Volume: 362.5
Hydrophobic surface: 581.141	Hydrophilic surface: 60.238

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs01684502
ENAMINE-ZINC06604525