MMsINC Database Search


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MMsINC code: MMs02140301

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O(C)c1ccc(cc1)CNc1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H19N3O/c1-25-16-12-10-15(11-13-16)14-22-18-7-3-2-6-17(18)21-23-19-8-4-5-9-20(19)24-21/h2-13,22H,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2203 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -6.10498	SlogP: 5.117	Reactive groups: 0

Topological Properties
Globularity: 0.0596722	Sterimol/B1: 2.59332	Sterimol/B2: 4.73995	Sterimol/B3: 6.23117
Sterimol/B4: 7.56926	Sterimol/L: 15.1583

Surface and Volume Properties
Accessible surface: 603.088	Positive charged surface: 381.901	Negative charged surface: 221.187	Volume: 329.375
Hydrophobic surface: 559.083	Hydrophilic surface: 44.005

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.