MMsINC Database Search


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MMsINC code: MMs00852366

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(C)c1ccc(cc1)-c1nc2n(c1Nc1ccc(cc1)C)C(=CC=C2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.694 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.77294	SlogP: 5.49832	Reactive groups: 0

Topological Properties
Globularity: 0.175439	Sterimol/B1: 2.16764	Sterimol/B2: 2.67525	Sterimol/B3: 5.31827
Sterimol/B4: 10.3701	Sterimol/L: 15.7504

Surface and Volume Properties
Accessible surface: 614.388	Positive charged surface: 389.821	Negative charged surface: 224.567	Volume: 348.375
Hydrophobic surface: 582.131	Hydrophilic surface: 32.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.