MMsINC Database Search


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MMsINC code: MMs00586619

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O1C(CN(CC1C)c1nc(nc2c1cccc2)-c1ccc(cc1)C)C

InChI:

InChI=1/C21H23N3O/c1-14-8-10-17(11-9-14)20-22-19-7-5-4-6-18(19)21(23-20)24-12-15(2)25-16(3)13-24/h4-11,15-16H,12-13H2,1-3H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.666 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -6.47857	SlogP: 4.21882	Reactive groups: 0

Topological Properties
Globularity: 0.0929634	Sterimol/B1: 3.5363	Sterimol/B2: 3.78941	Sterimol/B3: 4.57439
Sterimol/B4: 8.95742	Sterimol/L: 15.7233

Surface and Volume Properties
Accessible surface: 603.655	Positive charged surface: 382.436	Negative charged surface: 212.88	Volume: 340.125
Hydrophobic surface: 519.062	Hydrophilic surface: 84.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.