MMsINC Database Search


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MMsINC code: MMs00807386

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C20H25N3O2/c1-16(2)15-25-18-8-6-17(7-9-18)20(24)23-13-11-22(12-14-23)19-5-3-4-10-21-19/h3-10,16H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.594 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -3.12986	SlogP: 3.0788	Reactive groups: 0

Topological Properties
Globularity: 0.0583278	Sterimol/B1: 2.52948	Sterimol/B2: 4.12495	Sterimol/B3: 5.01692
Sterimol/B4: 6.99349	Sterimol/L: 18.4634

Surface and Volume Properties
Accessible surface: 636.003	Positive charged surface: 455.282	Negative charged surface: 180.721	Volume: 343.25
Hydrophobic surface: 538.208	Hydrophilic surface: 97.795

Pharmacophoric Properties
Hydrogen bond donors: 0	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.