MMsINC Database Search


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MMsINC code: MMs01364756

Type: Neutral
Formula: C₂₅H₂₆N₂O₃

SMILES:

O(C(=O)c1c2CC(CCc2nc2c1cccc2)C)CC(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C25H26N2O3/c1-17-12-13-22-20(14-17)24(19-10-6-7-11-21(19)26-22)25(29)30-16-23(28)27(2)15-18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7162 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -5.79366	SlogP: 4.44134	Reactive groups: 0

Topological Properties
Globularity: 0.0869635	Sterimol/B1: 2.41623	Sterimol/B2: 2.87773	Sterimol/B3: 5.2491
Sterimol/B4: 10.776	Sterimol/L: 16.9862

Surface and Volume Properties
Accessible surface: 705.891	Positive charged surface: 456.801	Negative charged surface: 244.193	Volume: 398.875
Hydrophobic surface: 606.174	Hydrophilic surface: 99.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.