MMsINC Database Search


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MMsINC code: MMs01808714

Type: Ionized
Formula: C₂₀H₂₆N₅O₂+

SMILES:

O1CC[NH+](CC1)CCCNc1ncnc2c1oc1nc3CCCCc3cc12

InChI:

InChI=1/C20H25N5O2/c1-2-5-16-14(4-1)12-15-17-18(27-20(15)24-16)19(23-13-22-17)21-6-3-7-25-8-10-26-11-9-25/h12-13H,1-11H2,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7676 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -4.61819	SlogP: 1.36684	Reactive groups: 0

Topological Properties
Globularity: 0.0195672	Sterimol/B1: 3.2242	Sterimol/B2: 3.27834	Sterimol/B3: 5.09002
Sterimol/B4: 5.9527	Sterimol/L: 21.0089

Surface and Volume Properties
Accessible surface: 662.754	Positive charged surface: 544.015	Negative charged surface: 113.159	Volume: 358.75
Hydrophobic surface: 494.515	Hydrophilic surface: 168.239

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

search links for this molecule:

Parent related molecule:

MMs01808713
IBS-ZINC02226453