MMsINC Database Search


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MMsINC code: MMs02645502

Type: Neutral
Formula: C₂₂H₂₁N₃

SMILES:

n1c2c(n(c1)CN(Cc1ccccc1)Cc1ccccc1)cccc2

InChI:

InChI=1/C22H21N3/c1-3-9-19(10-4-1)15-24(16-20-11-5-2-6-12-20)18-25-17-23-21-13-7-8-14-22(21)25/h1-14,17H,15-16,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.824 kcal/mol

Physical Properties
Molecular Weight: 327.431 g/mol	logS: -4.83778	SlogP: 5.4954	Reactive groups: 0

Topological Properties
Globularity: 0.0926356	Sterimol/B1: 2.96496	Sterimol/B2: 3.21463	Sterimol/B3: 3.53028
Sterimol/B4: 10.4044	Sterimol/L: 14.4871

Surface and Volume Properties
Accessible surface: 574.83	Positive charged surface: 327.474	Negative charged surface: 247.356	Volume: 337.125
Hydrophobic surface: 522.303	Hydrophilic surface: 52.527

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.