MMsINC Database Search


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MMsINC code: MMs00921878

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C1N(C(Nc2ccccc2CC)c2c1cccc2)c1cccnc1

InChI:

InChI=1/C21H19N3O/c1-2-15-8-3-6-12-19(15)23-20-17-10-4-5-11-18(17)21(25)24(20)16-9-7-13-22-14-16/h3-14,20,23H,2H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.532 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.26036	SlogP: 4.51057	Reactive groups: 0

Topological Properties
Globularity: 0.245195	Sterimol/B1: 2.20074	Sterimol/B2: 2.53934	Sterimol/B3: 6.82539
Sterimol/B4: 9.98184	Sterimol/L: 13.6639

Surface and Volume Properties
Accessible surface: 567.245	Positive charged surface: 341.689	Negative charged surface: 225.556	Volume: 326.75
Hydrophobic surface: 492.896	Hydrophilic surface: 74.349

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.