MMsINC Database Search


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MMsINC code: MMs00298017

Type: Ionized
Formula: C₂₀H₂₄N₃O+

SMILES:

O1CC[NH+](CC1)CCCNc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C20H23N3O/c1-3-8-18-16(6-1)20(17-7-2-4-9-19(17)22-18)21-10-5-11-23-12-14-24-15-13-23/h1-4,6-9H,5,10-15H2,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.328 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -3.98331	SlogP: 2.1051	Reactive groups: 0

Topological Properties
Globularity: 0.0425608	Sterimol/B1: 2.46529	Sterimol/B2: 3.3997	Sterimol/B3: 3.44962
Sterimol/B4: 9.7643	Sterimol/L: 16.2652

Surface and Volume Properties
Accessible surface: 602.849	Positive charged surface: 432.776	Negative charged surface: 160.353	Volume: 334.25
Hydrophobic surface: 522.098	Hydrophilic surface: 80.751

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00298016
ASINEX-ZINC04041597