MMsINC Database Search


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MMsINC code: MMs00964648

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(CCNC(=O)c1cc(nc2c1cccc2)Nc1ccc(cc1C)C)C

InChI:

InChI=1/C21H23N3O2/c1-14-8-9-18(15(2)12-14)23-20-13-17(21(25)22-10-11-26-3)16-6-4-5-7-19(16)24-20/h4-9,12-13H,10-11H2,1-3H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0942 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.82816	SlogP: 3.97144	Reactive groups: 0

Topological Properties
Globularity: 0.0252852	Sterimol/B1: 2.82622	Sterimol/B2: 3.13582	Sterimol/B3: 4.47017
Sterimol/B4: 8.33918	Sterimol/L: 17.2857

Surface and Volume Properties
Accessible surface: 650.519	Positive charged surface: 444.507	Negative charged surface: 200.452	Volume: 351.375
Hydrophobic surface: 582.866	Hydrophilic surface: 67.653

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.