MMsINC Database Search


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MMsINC code: MMs01177463

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

o1nc(nc1C1N(CCCC1)C(=O)c1ccc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C22H23N3O2/c1-15-6-10-17(11-7-15)20-23-21(27-24-20)19-5-3-4-14-25(19)22(26)18-12-8-16(2)9-13-18/h6-13,19H,3-5,14H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.058 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -6.69376	SlogP: 4.81634	Reactive groups: 0

Topological Properties
Globularity: 0.0478991	Sterimol/B1: 3.27354	Sterimol/B2: 4.10326	Sterimol/B3: 4.65697
Sterimol/B4: 7.74149	Sterimol/L: 18.3017

Surface and Volume Properties
Accessible surface: 635.911	Positive charged surface: 396.549	Negative charged surface: 239.362	Volume: 356
Hydrophobic surface: 583.945	Hydrophilic surface: 51.966

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.