MMsINC Database Search


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MMsINC code: MMs02106950

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1NC=CC=C1c1nc2cc(C)c(cc2n1Cc1cc(ccc1)C)C

InChI:

InChI=1/C22H21N3O/c1-14-6-4-7-17(10-14)13-25-20-12-16(3)15(2)11-19(20)24-21(25)18-8-5-9-23-22(18)26/h4-12H,13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9053 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.80302	SlogP: 4.30316	Reactive groups: 0

Topological Properties
Globularity: 0.123668	Sterimol/B1: 2.22377	Sterimol/B2: 3.67211	Sterimol/B3: 4.13908
Sterimol/B4: 9.52066	Sterimol/L: 14.7711

Surface and Volume Properties
Accessible surface: 595.593	Positive charged surface: 344.152	Negative charged surface: 251.441	Volume: 345.875
Hydrophobic surface: 502.357	Hydrophilic surface: 93.236

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.