MMsINC Database Search


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MMsINC code: MMs02678812

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)CNc1n2c(nc1-c1ccc(O)cc1)C=CC=C2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.385 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.57495	SlogP: 4.6403	Reactive groups: 0

Topological Properties
Globularity: 0.0777673	Sterimol/B1: 2.46732	Sterimol/B2: 4.83491	Sterimol/B3: 6.54562
Sterimol/B4: 7.73891	Sterimol/L: 15.6625

Surface and Volume Properties
Accessible surface: 621.578	Positive charged surface: 375.364	Negative charged surface: 246.214	Volume: 335.125
Hydrophobic surface: 538.67	Hydrophilic surface: 82.908

Pharmacophoric Properties
Hydrogen bond donors: 2	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.