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MMsINC code: MMs01929788

Type: Ionized
Formula: C₂₁H₂₈N₅O+

SMILES:

O1CC[NH+](CC1)CCNc1ncnc2n(Cc3ccccc3)c(C)c(c12)C

InChI:

InChI=1/C21H27N5O/c1-16-17(2)26(14-18-6-4-3-5-7-18)21-19(16)20(23-15-24-21)22-8-9-25-10-12-27-13-11-25/h3-7,15H,8-14H2,1-2H3,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5783 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -4.22317	SlogP: 1.68984	Reactive groups: 0

Topological Properties
Globularity: 0.0492093	Sterimol/B1: 2.30331	Sterimol/B2: 3.51906	Sterimol/B3: 4.4077
Sterimol/B4: 7.44046	Sterimol/L: 19.6746

Surface and Volume Properties
Accessible surface: 662.445	Positive charged surface: 504.264	Negative charged surface: 153.331	Volume: 375.375
Hydrophobic surface: 556.197	Hydrophilic surface: 106.248

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:

MMs01929787
IBS-ZINC05205834