MMsINC Database Search


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MMsINC code: MMs02196960

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

OC(C(O)(C)c1cccnc1)(c1ccccc1)c1nc2c(n1C)cccc2

InChI:

InChI=1/C22H21N3O2/c1-21(26,17-11-8-14-23-15-17)22(27,16-9-4-3-5-10-16)20-24-18-12-6-7-13-19(18)25(20)2/h3-15,26-27H,1-2H3/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.228 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -3.70376	SlogP: 4.0941	Reactive groups: 0

Topological Properties
Globularity: 0.189344	Sterimol/B1: 2.42169	Sterimol/B2: 2.43978	Sterimol/B3: 5.99638
Sterimol/B4: 8.16141	Sterimol/L: 15.7062

Surface and Volume Properties
Accessible surface: 564.894	Positive charged surface: 368.097	Negative charged surface: 196.797	Volume: 345.125
Hydrophobic surface: 487.144	Hydrophilic surface: 77.75

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.