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MMsINC code: MMs02060698

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CC)c1ccc(N(C(=O)Nc2ccccc2C)C2=NCCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.439 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.39873	SlogP: 4.62452	Reactive groups: 0

Topological Properties
Globularity: 0.028719	Sterimol/B1: 3.35849	Sterimol/B2: 3.65209	Sterimol/B3: 4.48183
Sterimol/B4: 7.24142	Sterimol/L: 17.9216

Surface and Volume Properties
Accessible surface: 612.166	Positive charged surface: 408.354	Negative charged surface: 203.813	Volume: 334.375
Hydrophobic surface: 554.484	Hydrophilic surface: 57.682

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.