MMsINC Database Search


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MMsINC code: MMs00626293

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O(CC(=O)N1CCN(CC1)c1ncccc1)c1cc(cc(C)c1C)C

InChI:

InChI=1/C20H25N3O2/c1-15-12-16(2)17(3)18(13-15)25-14-20(24)23-10-8-22(9-11-23)19-6-4-5-7-21-19/h4-7,12-13H,8-11,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.57 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -3.53386	SlogP: 2.73446	Reactive groups: 0

Topological Properties
Globularity: 0.0391123	Sterimol/B1: 1.969	Sterimol/B2: 3.55751	Sterimol/B3: 3.759
Sterimol/B4: 7.94142	Sterimol/L: 18.9016

Surface and Volume Properties
Accessible surface: 636.168	Positive charged surface: 450.246	Negative charged surface: 185.922	Volume: 343.125
Hydrophobic surface: 578.547	Hydrophilic surface: 57.621

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.