MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02060686

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CC)c1ccc(N(C(=O)Nc2cc(ccc2)C)C2=NCCC2)cc1

InChI:

InChI=1/C20H23N3O2/c1-3-25-18-11-9-17(10-12-18)23(19-8-5-13-21-19)20(24)22-16-7-4-6-15(2)14-16/h4,6-7,9-12,14H,3,5,8,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.787 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.71218	SlogP: 4.62452	Reactive groups: 0

Topological Properties
Globularity: 0.0776239	Sterimol/B1: 2.53609	Sterimol/B2: 3.92972	Sterimol/B3: 4.44065
Sterimol/B4: 8.19266	Sterimol/L: 17.9931

Surface and Volume Properties
Accessible surface: 635.807	Positive charged surface: 430.066	Negative charged surface: 205.741	Volume: 336.75
Hydrophobic surface: 572.693	Hydrophilic surface: 63.114

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.