MMsINC Database Search


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MMsINC code: MMs01180267

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

o1c2c(cc1CN(C(=O)c1n(cnc1)C)Cc1ccccc1)cccc2

InChI:

InChI=1/C21H19N3O2/c1-23-15-22-12-19(23)21(25)24(13-16-7-3-2-4-8-16)14-18-11-17-9-5-6-10-20(17)26-18/h2-12,15H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.996 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.21022	SlogP: 4.9009	Reactive groups: 0

Topological Properties
Globularity: 0.0814913	Sterimol/B1: 2.39078	Sterimol/B2: 2.85413	Sterimol/B3: 4.33253
Sterimol/B4: 9.2244	Sterimol/L: 16.3024

Surface and Volume Properties
Accessible surface: 589.935	Positive charged surface: 381.098	Negative charged surface: 202.802	Volume: 335.25
Hydrophobic surface: 536.197	Hydrophilic surface: 53.738

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.