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MMsINC code: MMs01916238

Type: Ionized
Formula: C₂₁H₂₅N₄O₂+

SMILES:

O(C)c1cccc(-c2nc(N3CC[NH+](CC3)CC)c3c(n2)cccc3)c1O

InChI:

InChI=1/C21H24N4O2/c1-3-24-11-13-25(14-12-24)21-15-7-4-5-9-17(15)22-20(23-21)16-8-6-10-18(27-2)19(16)26/h4-10,26H,3,11-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.998 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -5.09673	SlogP: 1.7358	Reactive groups: 0

Topological Properties
Globularity: 0.0314348	Sterimol/B1: 2.89333	Sterimol/B2: 3.62815	Sterimol/B3: 3.9902
Sterimol/B4: 8.97206	Sterimol/L: 19.3638

Surface and Volume Properties
Accessible surface: 640.938	Positive charged surface: 462.236	Negative charged surface: 167.87	Volume: 364.25
Hydrophobic surface: 525.075	Hydrophilic surface: 115.863

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01916237
IBS-ZINC05032155