MMsINC Database Search


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MMsINC code: MMs00913917

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

O1CCN(CC1)c1nc2c(cc(NC(=O)COc3cc(ccc3)C)cc2)c(c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.345 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -5.49822	SlogP: 3.70574	Reactive groups: 0

Topological Properties
Globularity: 0.0171085	Sterimol/B1: 2.38372	Sterimol/B2: 2.54351	Sterimol/B3: 4.19901
Sterimol/B4: 7.44194	Sterimol/L: 21.3464

Surface and Volume Properties
Accessible surface: 695.539	Positive charged surface: 479.049	Negative charged surface: 211.611	Volume: 381.125
Hydrophobic surface: 601.445	Hydrophilic surface: 94.094

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.