MMsINC Database Search


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MMsINC code: MMs01082762

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C(NC(C(=O)Nc1c(cccc1C)C)c1ccccc1)c1ncccc1

InChI:

InChI=1/C22H21N3O2/c1-15-9-8-10-16(2)19(15)24-22(27)20(17-11-4-3-5-12-17)25-21(26)18-13-6-7-14-23-18/h3-14,20H,1-2H3,(H,24,27)(H,25,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.172 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.51106	SlogP: 3.90374	Reactive groups: 0

Topological Properties
Globularity: 0.097806	Sterimol/B1: 2.42276	Sterimol/B2: 2.69706	Sterimol/B3: 4.96804
Sterimol/B4: 9.85178	Sterimol/L: 16.5913

Surface and Volume Properties
Accessible surface: 623.941	Positive charged surface: 379.459	Negative charged surface: 244.482	Volume: 357.5
Hydrophobic surface: 555.612	Hydrophilic surface: 68.329

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.