MMsINC Database Search


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MMsINC code: MMs00915689

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1CC(=O)N1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C23H25N3O3/c1-24-20-10-6-5-9-18(20)19(22(24)23(28)29)15-21(27)26-13-11-25(12-14-26)16-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8484 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -3.60735	SlogP: 3.38897	Reactive groups: 0

Topological Properties
Globularity: 0.0789811	Sterimol/B1: 3.72371	Sterimol/B2: 4.40183	Sterimol/B3: 4.73379
Sterimol/B4: 7.73737	Sterimol/L: 18.2089

Surface and Volume Properties
Accessible surface: 666.074	Positive charged surface: 456.944	Negative charged surface: 205.506	Volume: 382.5
Hydrophobic surface: 559.484	Hydrophilic surface: 106.59

Pharmacophoric Properties
Hydrogen bond donors: 2	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.