MMsINC Database Search


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MMsINC code: MMs00888982

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)CCCn1ncc2c1cc(cc2)C

InChI:

InChI=1/C20H23N3O2/c1-15-5-8-17-14-22-23(19(17)12-15)11-3-4-20(24)21-13-16-6-9-18(25-2)10-7-16/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.224 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.11007	SlogP: 3.98272	Reactive groups: 0

Topological Properties
Globularity: 0.0278207	Sterimol/B1: 1.969	Sterimol/B2: 3.472	Sterimol/B3: 3.4929
Sterimol/B4: 7.9711	Sterimol/L: 20.6681

Surface and Volume Properties
Accessible surface: 659.198	Positive charged surface: 458.022	Negative charged surface: 196.413	Volume: 341.25
Hydrophobic surface: 579.445	Hydrophilic surface: 79.753

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.