MMsINC Database Search


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MMsINC code: MMs00157622

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1cc2c(n(c(C)c2C(=O)N2CCN(CC2)C)-c2ccccc2)cc1

InChI:

InChI=1/C22H25N3O2/c1-16-21(22(26)24-13-11-23(2)12-14-24)19-15-18(27-3)9-10-20(19)25(16)17-7-5-4-6-8-17/h4-10,15H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.945 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -3.84329	SlogP: 3.33512	Reactive groups: 0

Topological Properties
Globularity: 0.130479	Sterimol/B1: 1.969	Sterimol/B2: 3.68006	Sterimol/B3: 5.18984
Sterimol/B4: 10.7736	Sterimol/L: 16.3718

Surface and Volume Properties
Accessible surface: 635.436	Positive charged surface: 457.304	Negative charged surface: 175.114	Volume: 366.125
Hydrophobic surface: 592.706	Hydrophilic surface: 42.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00157623
ASINEX-ZINC00762474