MMsINC Database Search


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MMsINC code: MMs00913915

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

O1CCN(CC1)c1nc2c(cc(NC(=O)Cc3ccc(OC)cc3)cc2)c(c1)C

InChI:

InChI=1/C23H25N3O3/c1-16-13-22(26-9-11-29-12-10-26)25-21-8-5-18(15-20(16)21)24-23(27)14-17-3-6-19(28-2)7-4-17/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.396 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -5.05933	SlogP: 3.56959	Reactive groups: 0

Topological Properties
Globularity: 0.0336336	Sterimol/B1: 2.85447	Sterimol/B2: 2.89704	Sterimol/B3: 4.61406
Sterimol/B4: 7.66488	Sterimol/L: 19.9324

Surface and Volume Properties
Accessible surface: 688.322	Positive charged surface: 509.823	Negative charged surface: 173.828	Volume: 381.25
Hydrophobic surface: 602.936	Hydrophilic surface: 85.386

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.