MMsINC Database Search


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MMsINC code: MMs03692410

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

o1c2ncnc(N(CCO)C)c2c(c1-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.514 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -7.35526	SlogP: 3.9853	Reactive groups: 0

Topological Properties
Globularity: 0.128946	Sterimol/B1: 2.40292	Sterimol/B2: 5.0466	Sterimol/B3: 6.011
Sterimol/B4: 6.41814	Sterimol/L: 14.3338

Surface and Volume Properties
Accessible surface: 567.092	Positive charged surface: 407.698	Negative charged surface: 156.211	Volume: 338.75
Hydrophobic surface: 439.71	Hydrophilic surface: 127.382

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.