MMsINC Database Search


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MMsINC code: MMs03025096

Type: Ionized
Formula: C₂₀H₂₂N₃O₂+

SMILES:

O1CC[NH+](CC1)CCN1N=C(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C20H21N3O2/c24-20-18-9-5-4-8-17(18)19(16-6-2-1-3-7-16)21-23(20)11-10-22-12-14-25-15-13-22/h1-9H,10-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.904 kcal/mol

Physical Properties
Molecular Weight: 336.415 g/mol	logS: -4.01834	SlogP: 0.8099	Reactive groups: 0

Topological Properties
Globularity: 0.0660803	Sterimol/B1: 2.31809	Sterimol/B2: 3.19192	Sterimol/B3: 3.567
Sterimol/B4: 9.80297	Sterimol/L: 15.653

Surface and Volume Properties
Accessible surface: 605.779	Positive charged surface: 421.977	Negative charged surface: 183.802	Volume: 337.375
Hydrophobic surface: 531.522	Hydrophilic surface: 74.257

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:

MMs03025095
PUBCHEM-ZINC03623611