MMsINC Database Search


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MMsINC code: MMs00966516

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C1N(C(Nc2ccc(cc2)C)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C21H19N3O/c1-14-7-10-16(11-8-14)23-20-17-5-3-4-6-18(17)21(25)24(20)19-12-9-15(2)13-22-19/h3-13,20,23H,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4812 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.53032	SlogP: 4.56504	Reactive groups: 0

Topological Properties
Globularity: 0.0782168	Sterimol/B1: 2.206	Sterimol/B2: 3.21536	Sterimol/B3: 4.29102
Sterimol/B4: 10.2001	Sterimol/L: 14.557

Surface and Volume Properties
Accessible surface: 582.447	Positive charged surface: 360.29	Negative charged surface: 222.156	Volume: 326.75
Hydrophobic surface: 516.149	Hydrophilic surface: 66.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.