MMsINC Database Search


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MMsINC code: MMs03153764

Type: Neutral
Formula: C₂₃H₂₁N₃

SMILES:

n1cc(n(C)c1NCc1ccc(cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H21N3/c1-26-22(21-10-6-3-7-11-21)17-25-23(26)24-16-18-12-14-20(15-13-18)19-8-4-2-5-9-19/h2-15,17H,16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0501 kcal/mol

Physical Properties
Molecular Weight: 339.442 g/mol	logS: -6.87077	SlogP: 5.9918	Reactive groups: 0

Topological Properties
Globularity: 0.0389839	Sterimol/B1: 3.04423	Sterimol/B2: 3.53104	Sterimol/B3: 4.09628
Sterimol/B4: 5.63823	Sterimol/L: 21.304

Surface and Volume Properties
Accessible surface: 631.567	Positive charged surface: 375.799	Negative charged surface: 245.461	Volume: 353
Hydrophobic surface: 592.297	Hydrophilic surface: 39.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.