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MMsINC code: MMs01152811

Type: Ionized
Formula: C₂₀H₂₅N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1n(ccc1C#N)-c1ccc(cc1C)C

InChI:

InChI=1/C20H24N4O2/c1-15-3-4-18(16(2)13-15)24-7-5-17(14-21)19(24)20(25)22-6-8-23-9-11-26-12-10-23/h3-5,7,13H,6,8-12H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3881 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -2.99532	SlogP: 0.610724	Reactive groups: 0

Topological Properties
Globularity: 0.0986269	Sterimol/B1: 1.98458	Sterimol/B2: 3.55352	Sterimol/B3: 4.78224
Sterimol/B4: 11.5232	Sterimol/L: 14.6961

Surface and Volume Properties
Accessible surface: 634.805	Positive charged surface: 437.51	Negative charged surface: 197.295	Volume: 361.125
Hydrophobic surface: 479.718	Hydrophilic surface: 155.087

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:

MMs01152810
COMGENEX-ZINC04630696