MMsINC Database Search


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MMsINC code: MMs00670752

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccc(cc1C)C)-c1ccccc1)C

InChI:

InChI=1/C22H21N3O2/c1-14-10-11-17(15(2)12-14)25-13-18-19(20(25)16-8-6-5-7-9-16)21(26)24(4)22(27)23(18)3/h5-13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3065 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.91658	SlogP: 4.40294	Reactive groups: 0

Topological Properties
Globularity: 0.108385	Sterimol/B1: 3.5537	Sterimol/B2: 3.82062	Sterimol/B3: 4.61103
Sterimol/B4: 8.11859	Sterimol/L: 15.5352

Surface and Volume Properties
Accessible surface: 594.085	Positive charged surface: 405.122	Negative charged surface: 188.962	Volume: 354.875
Hydrophobic surface: 524.835	Hydrophilic surface: 69.25

Pharmacophoric Properties
Hydrogen bond donors: 0	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.