MMsINC Database Search


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MMsINC code: MMs00991448

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O=C1N2C(=Nc3c1ccc(c3)C(=O)Nc1ccc(cc1)C(C)C)CCCCC2

InChI:

InChI=1/C23H25N3O2/c1-15(2)16-7-10-18(11-8-16)24-22(27)17-9-12-19-20(14-17)25-21-6-4-3-5-13-26(21)23(19)28/h7-12,14-15H,3-6,13H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9977 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -6.19588	SlogP: 5.1221	Reactive groups: 0

Topological Properties
Globularity: 0.0236201	Sterimol/B1: 2.50651	Sterimol/B2: 3.08617	Sterimol/B3: 4.46482
Sterimol/B4: 6.25918	Sterimol/L: 20.4104

Surface and Volume Properties
Accessible surface: 658.624	Positive charged surface: 427.446	Negative charged surface: 231.178	Volume: 372.75
Hydrophobic surface: 533.955	Hydrophilic surface: 124.669

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.