MMsINC Database Search


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MMsINC code: MMs02371600

Type: Ionized
Formula: C₂₁H₂₄N₃O+

SMILES:

O=C(CN1CC[NH+](CC1)C)c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C21H23N3O/c1-23-11-13-24(14-12-23)15-19(25)20-17-9-5-6-10-18(17)22-21(20)16-7-3-2-4-8-16/h2-10,22H,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.647 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -4.2951	SlogP: 1.8479	Reactive groups: 0

Topological Properties
Globularity: 0.0983743	Sterimol/B1: 2.78828	Sterimol/B2: 4.57075	Sterimol/B3: 6.51696
Sterimol/B4: 7.23943	Sterimol/L: 15.149

Surface and Volume Properties
Accessible surface: 604.807	Positive charged surface: 426.803	Negative charged surface: 173.999	Volume: 345.25
Hydrophobic surface: 513.682	Hydrophilic surface: 91.125

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

search links for this molecule:

Parent related molecule:

MMs02371599
NCID-ZINC01850183