MMsINC Database Search


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MMsINC code: MMs01818239

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cccnc3)ccc1)cc(cc2)C(CC)C

InChI:

InChI=1/C23H21N3O2/c1-3-15(2)16-9-10-21-20(13-16)26-23(28-21)17-6-4-8-19(12-17)25-22(27)18-7-5-11-24-14-18/h4-15H,3H2,1-2H3,(H,25,27)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7931 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -7.43198	SlogP: 5.6556	Reactive groups: 0

Topological Properties
Globularity: 0.0221065	Sterimol/B1: 2.3238	Sterimol/B2: 4.79279	Sterimol/B3: 4.8758
Sterimol/B4: 7.24487	Sterimol/L: 20.6076

Surface and Volume Properties
Accessible surface: 667.832	Positive charged surface: 431.006	Negative charged surface: 236.827	Volume: 366.75
Hydrophobic surface: 535.173	Hydrophilic surface: 132.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.