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MMsINC code: MMs01034405

Type: Ionized
Formula: C₂₁H₂₆N₅O+

SMILES:

O=C(N1CC[NH+](CC1)CCC)c1cnn(c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C21H25N5O/c1-2-10-23-13-15-25(16-14-23)21(27)19-17-22-26(18-8-4-3-5-9-18)20(19)24-11-6-7-12-24/h3-9,11-12,17H,2,10,13-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7397 kcal/mol

Physical Properties
Molecular Weight: 364.473 g/mol	logS: -2.6026	SlogP: 1.4137	Reactive groups: 0

Topological Properties
Globularity: 0.151647	Sterimol/B1: 2.81211	Sterimol/B2: 4.40938	Sterimol/B3: 6.06703
Sterimol/B4: 6.63039	Sterimol/L: 17.9786

Surface and Volume Properties
Accessible surface: 645.991	Positive charged surface: 431.24	Negative charged surface: 214.751	Volume: 372.375
Hydrophobic surface: 538.828	Hydrophilic surface: 107.163

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01034404
CHEMDIV-ZINC06806947