MMsINC Database Search


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MMsINC code: MMs00924364

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1N(c2ccccc2C)C(Nc2cc(C)c(cc2)C)c2ncccc12

InChI:

InChI=1/C22H21N3O/c1-14-10-11-17(13-16(14)3)24-21-20-18(8-6-12-23-20)22(26)25(21)19-9-5-4-7-15(19)2/h4-13,21,24H,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.185 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.8459	SlogP: 4.87346	Reactive groups: 0

Topological Properties
Globularity: 0.16678	Sterimol/B1: 2.27947	Sterimol/B2: 3.89752	Sterimol/B3: 6.10923
Sterimol/B4: 8.5837	Sterimol/L: 14.5506

Surface and Volume Properties
Accessible surface: 597.594	Positive charged surface: 366.725	Negative charged surface: 230.869	Volume: 345.375
Hydrophobic surface: 538.979	Hydrophilic surface: 58.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.