MMsINC Database Search


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MMsINC code: MMs01005642

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1cc(NC2N(C(=O)c3c2cccc3)c2nccc(c2)C)cc(OC)c1

InChI:

InChI=1/C22H21N3O3/c1-14-8-9-23-20(10-14)25-21(18-6-4-5-7-19(18)22(25)26)24-15-11-16(27-2)13-17(12-15)28-3/h4-13,21,24H,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1126 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.47061	SlogP: 4.27382	Reactive groups: 0

Topological Properties
Globularity: 0.133147	Sterimol/B1: 2.18365	Sterimol/B2: 4.0894	Sterimol/B3: 5.05551
Sterimol/B4: 11.8516	Sterimol/L: 14.9354

Surface and Volume Properties
Accessible surface: 647.431	Positive charged surface: 444.964	Negative charged surface: 202.466	Volume: 362
Hydrophobic surface: 564.43	Hydrophilic surface: 83.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.