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MMsINC code: MMs00571253

Type: Ionized
Formula: C₂₁H₂₄N₃O₂+

SMILES:

O=C1N(Cc2ccccc2)C(=O)CC1[NH+]1CCC(CC1)c1ccncc1

InChI:

InChI=1/C21H23N3O2/c25-20-14-19(21(26)24(20)15-16-4-2-1-3-5-16)23-12-8-18(9-13-23)17-6-10-22-11-7-17/h1-7,10-11,18-19H,8-9,12-15H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4203 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -2.71476	SlogP: 1.438	Reactive groups: 0

Topological Properties
Globularity: 0.0609029	Sterimol/B1: 2.63553	Sterimol/B2: 3.28945	Sterimol/B3: 4.81321
Sterimol/B4: 6.21596	Sterimol/L: 18.6785

Surface and Volume Properties
Accessible surface: 617.804	Positive charged surface: 434.417	Negative charged surface: 183.387	Volume: 352.25
Hydrophobic surface: 516.294	Hydrophilic surface: 101.51

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00571252
CHEMBLOCK-ZINC04707970