MMsINC Database Search


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MMsINC code: MMs00803702

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C(NCc1cccnc1)c1ccccc1NC(=O)CCc1ccccc1

InChI:

InChI=1/C22H21N3O2/c26-21(13-12-17-7-2-1-3-8-17)25-20-11-5-4-10-19(20)22(27)24-16-18-9-6-14-23-15-18/h1-11,14-15H,12-13,16H2,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.675 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -3.95415	SlogP: 3.84927	Reactive groups: 0

Topological Properties
Globularity: 0.0386931	Sterimol/B1: 2.4794	Sterimol/B2: 3.57343	Sterimol/B3: 3.75415
Sterimol/B4: 9.03583	Sterimol/L: 20.1676

Surface and Volume Properties
Accessible surface: 673.507	Positive charged surface: 422.779	Negative charged surface: 250.728	Volume: 357.375
Hydrophobic surface: 586.576	Hydrophilic surface: 86.931

Pharmacophoric Properties
Hydrogen bond donors: 2	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.