MMsINC Database Search


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MMsINC code: MMs01076506

Type: Ionized
Formula: C₂₂H₂₄N₃O₂+

SMILES:

O(CC(=O)N1CC[NH+](CC1)Cc1cccnc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H23N3O2/c26-22(17-27-21-8-7-19-5-1-2-6-20(19)14-21)25-12-10-24(11-13-25)16-18-4-3-9-23-15-18/h1-9,14-15H,10-13,16-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.385 kcal/mol

Physical Properties
Molecular Weight: 362.453 g/mol	logS: -3.91182	SlogP: 1.8073	Reactive groups: 0

Topological Properties
Globularity: 0.0256601	Sterimol/B1: 3.3349	Sterimol/B2: 3.52524	Sterimol/B3: 3.8166
Sterimol/B4: 6.64846	Sterimol/L: 20.2114

Surface and Volume Properties
Accessible surface: 655.468	Positive charged surface: 452.133	Negative charged surface: 194.435	Volume: 367.5
Hydrophobic surface: 571.494	Hydrophilic surface: 83.974

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:

MMs01076505
CHEMSTAR-ZINC00783085