MMsINC Database Search


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MMsINC code: MMs01687923

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C(N1CCC(CC1)C(=O)N)c1cc(nc2c1cc(cc2)C)-c1ccccc1

InChI:

InChI=1/C23H23N3O2/c1-15-7-8-20-18(13-15)19(14-21(25-20)16-5-3-2-4-6-16)23(28)26-11-9-17(10-12-26)22(24)27/h2-8,13-14,17H,9-12H2,1H3,(H2,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4323 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.47008	SlogP: 3.54772	Reactive groups: 0

Topological Properties
Globularity: 0.127721	Sterimol/B1: 2.11915	Sterimol/B2: 4.06675	Sterimol/B3: 4.32589
Sterimol/B4: 11.3851	Sterimol/L: 15.7892

Surface and Volume Properties
Accessible surface: 644.062	Positive charged surface: 393.809	Negative charged surface: 240.316	Volume: 365.5
Hydrophobic surface: 500.945	Hydrophilic surface: 143.117

Pharmacophoric Properties
Hydrogen bond donors: 1	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.