MMsINC Database Search


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MMsINC code: MMs01765492

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ncccc1)C1CCCCC1)cc(cc2)C

InChI:

InChI=1/C23H25N3O2/c1-16-10-11-20-17(13-16)14-18(22(27)25-20)15-26(19-7-3-2-4-8-19)23(28)21-9-5-6-12-24-21/h5-6,9-14,19H,2-4,7-8,15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.74 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -4.8991	SlogP: 4.20062	Reactive groups: 0

Topological Properties
Globularity: 0.0992964	Sterimol/B1: 2.56614	Sterimol/B2: 4.9661	Sterimol/B3: 4.99349
Sterimol/B4: 7.52366	Sterimol/L: 16.1669

Surface and Volume Properties
Accessible surface: 609.788	Positive charged surface: 409.967	Negative charged surface: 199.82	Volume: 368.625
Hydrophobic surface: 535.156	Hydrophilic surface: 74.632

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.