MMsINC Database Search


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MMsINC code: MMs02705369

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(Nc1ccc(cc1)Cc1c(n(nc1C)C)C)c1ccc(cc1)C

InChI:

InChI=1/C21H23N3O/c1-14-5-9-18(10-6-14)21(25)22-19-11-7-17(8-12-19)13-20-15(2)23-24(4)16(20)3/h5-12H,13H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2708 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.58855	SlogP: 4.54763	Reactive groups: 0

Topological Properties
Globularity: 0.0556258	Sterimol/B1: 3.77993	Sterimol/B2: 4.37511	Sterimol/B3: 4.57517
Sterimol/B4: 4.87601	Sterimol/L: 19.1057

Surface and Volume Properties
Accessible surface: 624.53	Positive charged surface: 393.737	Negative charged surface: 230.793	Volume: 345.875
Hydrophobic surface: 564.382	Hydrophilic surface: 60.148

Pharmacophoric Properties
Hydrogen bond donors: 1	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.