MMsINC Database Search


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MMsINC code: MMs01868768

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)CCc1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C22H21N3O2/c1-23-18-15-25(14-13-16-9-5-3-6-10-16)20(17-11-7-4-8-12-17)19(18)21(26)24(2)22(23)27/h3-12,15H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6297 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.2877	SlogP: 4.30597	Reactive groups: 0

Topological Properties
Globularity: 0.0503304	Sterimol/B1: 1.969	Sterimol/B2: 3.3852	Sterimol/B3: 3.42313
Sterimol/B4: 9.97132	Sterimol/L: 16.7356

Surface and Volume Properties
Accessible surface: 611.013	Positive charged surface: 407.085	Negative charged surface: 203.928	Volume: 355.625
Hydrophobic surface: 537.128	Hydrophilic surface: 73.885

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.