MMsINC Database Search


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MMsINC code: MMs00105071

Type: Ionized
Formula: C₂₁H₂₂N₃O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1c2c(ccc1)cccc2)c1cccnc1

InChI:

InChI=1/C21H21N3O/c25-21(18-8-4-10-22-15-18)24-13-11-23(12-14-24)16-19-7-3-6-17-5-1-2-9-20(17)19/h1-10,15H,11-14,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8895 kcal/mol

Physical Properties
Molecular Weight: 332.427 g/mol	logS: -3.835	SlogP: 2.0421	Reactive groups: 0

Topological Properties
Globularity: 0.0678	Sterimol/B1: 2.71671	Sterimol/B2: 3.05121	Sterimol/B3: 4.33998
Sterimol/B4: 7.29832	Sterimol/L: 17.19

Surface and Volume Properties
Accessible surface: 593.234	Positive charged surface: 398.395	Negative charged surface: 186.546	Volume: 341.25
Hydrophobic surface: 525.745	Hydrophilic surface: 67.489

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

search links for this molecule:

Parent related molecule:

MMs00105070
ASINEX-ZINC00273049