MMsINC Database Search


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MMsINC code: MMs01941250

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C1C2=C(N=C(N(CCCC)C2=O)c2ccccc2)N(c2c1cccc2)C

InChI:

InChI=1/C22H21N3O2/c1-3-4-14-25-20(15-10-6-5-7-11-15)23-21-18(22(25)27)19(26)16-12-8-9-13-17(16)24(21)2/h5-13H,3-4,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5903 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.91256	SlogP: 3.6198	Reactive groups: 1

Topological Properties
Globularity: 0.0692461	Sterimol/B1: 2.20988	Sterimol/B2: 2.29598	Sterimol/B3: 5.2611
Sterimol/B4: 8.14722	Sterimol/L: 16.2449

Surface and Volume Properties
Accessible surface: 611.706	Positive charged surface: 394.816	Negative charged surface: 216.891	Volume: 350.625
Hydrophobic surface: 508.184	Hydrophilic surface: 103.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.