MMsINC Database Search


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MMsINC code: MMs00130197

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

Oc1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1NCCc1ccccc1

InChI:

InChI=1/C22H21N3O/c1-16-12-14-25-20(15-16)24-21(18-7-9-19(26)10-8-18)22(25)23-13-11-17-5-3-2-4-6-17/h2-10,12,14-15,23,26H,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.832 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.91644	SlogP: 4.79787	Reactive groups: 0

Topological Properties
Globularity: 0.0594295	Sterimol/B1: 2.04164	Sterimol/B2: 3.44787	Sterimol/B3: 3.87286
Sterimol/B4: 10.6408	Sterimol/L: 16.8631

Surface and Volume Properties
Accessible surface: 630.065	Positive charged surface: 367.505	Negative charged surface: 262.56	Volume: 345.25
Hydrophobic surface: 553.966	Hydrophilic surface: 76.099

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.