MMsINC Database Search


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MMsINC code: MMs01131228

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C1N(CCOC)C(=Nc2c1cccc2)C(NCCc1ccccc1)C

InChI:

InChI=1/C21H25N3O2/c1-16(22-13-12-17-8-4-3-5-9-17)20-23-19-11-7-6-10-18(19)21(25)24(20)14-15-26-2/h3-11,16,22H,12-15H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1608 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.15162	SlogP: 3.03957	Reactive groups: 0

Topological Properties
Globularity: 0.0835687	Sterimol/B1: 2.21505	Sterimol/B2: 3.10703	Sterimol/B3: 5.4788
Sterimol/B4: 8.23003	Sterimol/L: 18.2931

Surface and Volume Properties
Accessible surface: 651.366	Positive charged surface: 437.412	Negative charged surface: 213.955	Volume: 357.625
Hydrophobic surface: 587.682	Hydrophilic surface: 63.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.