MMsINC Database Search


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MMsINC code: MMs00969982

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C1Nc2c(-c3n(C)c(cc13)C(=O)NCc1ccc(cc1)CC)cccc2

InChI:

InChI=1/C22H21N3O2/c1-3-14-8-10-15(11-9-14)13-23-22(27)19-12-17-20(25(19)2)16-6-4-5-7-18(16)24-21(17)26/h4-12H,3,13H2,1-2H3,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2138 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.49787	SlogP: 4.37577	Reactive groups: 0

Topological Properties
Globularity: 0.0239737	Sterimol/B1: 3.50362	Sterimol/B2: 3.74888	Sterimol/B3: 4.73592
Sterimol/B4: 5.08197	Sterimol/L: 20.8787

Surface and Volume Properties
Accessible surface: 637.76	Positive charged surface: 389.023	Negative charged surface: 248.737	Volume: 350.125
Hydrophobic surface: 487.115	Hydrophilic surface: 150.645

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.