MMsINC Database Search


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MMsINC code: MMs00090930

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1N=C(N(CCc2c3c([nH]c2)cccc3)C(C)=C1c1ccccc1)C

InChI:

InChI=1/C22H21N3O/c1-15-21(17-8-4-3-5-9-17)22(26)24-16(2)25(15)13-12-18-14-23-20-11-7-6-10-19(18)20/h3-11,14,23H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4712 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.77089	SlogP: 4.40217	Reactive groups: 0

Topological Properties
Globularity: 0.045707	Sterimol/B1: 2.73468	Sterimol/B2: 3.84425	Sterimol/B3: 4.58835
Sterimol/B4: 7.24747	Sterimol/L: 16.3586

Surface and Volume Properties
Accessible surface: 589.357	Positive charged surface: 330.487	Negative charged surface: 254.557	Volume: 344.875
Hydrophobic surface: 473.243	Hydrophilic surface: 116.114

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.