MMsINC Database Search


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MMsINC code: MMs00942018

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1)C1=NC(NC(C1)c1ccccc1O)c1cccnc1

InChI:

InChI=1/C22H21N3O2/c1-27-17-8-4-6-15(12-17)19-13-20(18-9-2-3-10-21(18)26)25-22(24-19)16-7-5-11-23-14-16/h2-12,14,20,22,25-26H,13H2,1H3/t20-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0451 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -3.42908	SlogP: 4.2093	Reactive groups: 0

Topological Properties
Globularity: 0.103575	Sterimol/B1: 3.84392	Sterimol/B2: 4.24626	Sterimol/B3: 4.48035
Sterimol/B4: 7.29184	Sterimol/L: 16.6853

Surface and Volume Properties
Accessible surface: 617.566	Positive charged surface: 413.151	Negative charged surface: 204.415	Volume: 353.25
Hydrophobic surface: 534.23	Hydrophilic surface: 83.336

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.