MMsINC Database Search


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MMsINC code: MMs01296747

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C)c1c(cccc1OC)C1n2c(nc3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C22H19N3O2/c1-26-19-13-7-9-15(20(19)27-2)22-23-16-10-4-3-8-14(16)21-24-17-11-5-6-12-18(17)25(21)22/h3-13,22-23H,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.682 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.07894	SlogP: 4.7884	Reactive groups: 0

Topological Properties
Globularity: 0.242379	Sterimol/B1: 3.60458	Sterimol/B2: 6.15317	Sterimol/B3: 6.18407
Sterimol/B4: 7.41421	Sterimol/L: 14.5033

Surface and Volume Properties
Accessible surface: 596.454	Positive charged surface: 393.049	Negative charged surface: 203.405	Volume: 345.5
Hydrophobic surface: 547.691	Hydrophilic surface: 48.763

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.