MMsINC Database Search


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MMsINC code: MMs00571250

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)CC1N1CCC(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/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9816 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -2.73915	SlogP: 2.8551	Reactive groups: 0

Topological Properties
Globularity: 0.130605	Sterimol/B1: 2.50672	Sterimol/B2: 3.3052	Sterimol/B3: 4.23686
Sterimol/B4: 8.84762	Sterimol/L: 14.6098

Surface and Volume Properties
Accessible surface: 584.389	Positive charged surface: 404.848	Negative charged surface: 179.541	Volume: 343.5
Hydrophobic surface: 498.224	Hydrophilic surface: 86.165

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00571251
CHEMBLOCK-ZINC04707968