MMsINC Database Search


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MMsINC code: MMs00387004

Type: Ionized
Formula: C₁₈H₂₁N₄O+

SMILES:

O(C)c1cc2nc(N3CC[NH+](CC3)CC=C)c(cc2cc1)C#N

InChI:

InChI=1/C18H20N4O/c1-3-6-21-7-9-22(10-8-21)18-15(13-19)11-14-4-5-16(23-2)12-17(14)20-18/h3-5,11-12H,1,6-10H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8522 kcal/mol

Physical Properties
Molecular Weight: 309.393 g/mol	logS: -3.13197	SlogP: 1.00598	Reactive groups: 0

Topological Properties
Globularity: 0.0323461	Sterimol/B1: 2.45281	Sterimol/B2: 3.33835	Sterimol/B3: 3.57717
Sterimol/B4: 7.34837	Sterimol/L: 18.4381

Surface and Volume Properties
Accessible surface: 579.746	Positive charged surface: 417.118	Negative charged surface: 157.164	Volume: 317.375
Hydrophobic surface: 416.583	Hydrophilic surface: 163.163

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:

MMs00387003
ASINEX-ZINC04859949