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MMsINC code: MMs01392984

Type: Ionized
Formula: C₂₀H₂₆N₅O+

SMILES:

O(C)c1ccc(N2CC[NH+](CC2)Cc2nc3n(c2)C(=CC(=N3)C)C)cc1

InChI:

InChI=1/C20H25N5O/c1-15-12-16(2)25-14-17(22-20(25)21-15)13-23-8-10-24(11-9-23)18-4-6-19(26-3)7-5-18/h4-7,12,14H,8-11,13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.459 kcal/mol

Physical Properties
Molecular Weight: 352.462 g/mol	logS: -3.59637	SlogP: 2.03	Reactive groups: 0

Topological Properties
Globularity: 0.0479875	Sterimol/B1: 2.10829	Sterimol/B2: 3.88694	Sterimol/B3: 4.21976
Sterimol/B4: 7.54593	Sterimol/L: 20.7282

Surface and Volume Properties
Accessible surface: 660.344	Positive charged surface: 489.454	Negative charged surface: 170.89	Volume: 361.375
Hydrophobic surface: 561.134	Hydrophilic surface: 99.21

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01392983
ENAMINE-ZINC03356452