MMsINC Database Search


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MMsINC code: MMs00854655

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

o1nc(nc1CN(C(=O)c1ccc(cc1)C)C(C)C)-c1cc(ccc1)C

InChI:

InChI=1/C21H23N3O2/c1-14(2)24(21(25)17-10-8-15(3)9-11-17)13-19-22-20(23-26-19)18-7-5-6-16(4)12-18/h5-12,14H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.212 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -6.59403	SlogP: 4.67064	Reactive groups: 0

Topological Properties
Globularity: 0.106586	Sterimol/B1: 2.35271	Sterimol/B2: 3.34623	Sterimol/B3: 5.34442
Sterimol/B4: 7.73021	Sterimol/L: 17.5795

Surface and Volume Properties
Accessible surface: 632.407	Positive charged surface: 366.944	Negative charged surface: 265.463	Volume: 349.125
Hydrophobic surface: 526.284	Hydrophilic surface: 106.123

Pharmacophoric Properties
Hydrogen bond donors: 0	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.