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MMsINC code: MMs01929430

Type: Ionized
Formula: C₂₀H₂₆N₅O+

SMILES:

O1CC[NH+](CC1)CCNC=1n2ncc(c2N=C(C=1)C)-c1ccc(cc1)C

InChI:

InChI=1/C20H25N5O/c1-15-3-5-17(6-4-15)18-14-22-25-19(13-16(2)23-20(18)25)21-7-8-24-9-11-26-12-10-24/h3-6,13-14,21H,7-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.107 kcal/mol

Physical Properties
Molecular Weight: 352.462 g/mol	logS: -4.09758	SlogP: 1.26762	Reactive groups: 0

Topological Properties
Globularity: 0.018478	Sterimol/B1: 3.13641	Sterimol/B2: 3.26148	Sterimol/B3: 4.18762
Sterimol/B4: 5.99216	Sterimol/L: 20.6769

Surface and Volume Properties
Accessible surface: 665.542	Positive charged surface: 496.755	Negative charged surface: 168.786	Volume: 360.25
Hydrophobic surface: 586.266	Hydrophilic surface: 79.276

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01929429
IBS-ZINC05204932