MMsINC Database Search


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MMsINC code: MMs03637797

Type: Ionized
Formula: C₂₁H₂₆N₃O+

SMILES:

O(C)c1ccccc1NC1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H25N3O/c1-25-21-9-5-4-8-20(21)23-17-10-12-24(13-11-17)15-16-14-22-19-7-3-2-6-18(16)19/h2-9,14,17,22-23H,10-13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3726 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -3.7154	SlogP: 3.1023	Reactive groups: 0

Topological Properties
Globularity: 0.0937498	Sterimol/B1: 2.47302	Sterimol/B2: 3.69849	Sterimol/B3: 4.78386
Sterimol/B4: 7.53157	Sterimol/L: 16.9722

Surface and Volume Properties
Accessible surface: 631.143	Positive charged surface: 457.477	Negative charged surface: 169.77	Volume: 355
Hydrophobic surface: 558.666	Hydrophilic surface: 72.477

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs03637796
PUBCHEM-ZINC06248154