MMsINC Database Search


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MMsINC code: MMs01030380

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCc1cccnc1)Cc1ccccc1

InChI:

InChI=1/C23H21N3O2/c27-23(28)22-20(15-25-14-18-9-6-12-24-13-18)19-10-4-5-11-21(19)26(22)16-17-7-2-1-3-8-17/h1-13,25H,14-16H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6657 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -3.70927	SlogP: 4.8718	Reactive groups: 0

Topological Properties
Globularity: 0.0718018	Sterimol/B1: 2.73018	Sterimol/B2: 3.72623	Sterimol/B3: 4.75828
Sterimol/B4: 7.81339	Sterimol/L: 17.9139

Surface and Volume Properties
Accessible surface: 634.025	Positive charged surface: 395.824	Negative charged surface: 233.688	Volume: 368
Hydrophobic surface: 519.991	Hydrophilic surface: 114.034

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.