MMsINC Database Search


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MMsINC code: MMs00968708

Type: Neutral
Formula: C₂₃H₂₅N₃O₄

SMILES:

O(CC(=O)N1CCN(CC1)c1ccc(OC)cc1)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C23H25N3O4/c1-24-20-6-4-3-5-19(20)21(15-22(24)27)30-16-23(28)26-13-11-25(12-14-26)17-7-9-18(29-2)10-8-17/h3-10,15H,11-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.417 kcal/mol

Physical Properties
Molecular Weight: 407.47 g/mol	logS: -4.18316	SlogP: 2.3779	Reactive groups: 0

Topological Properties
Globularity: 0.0437408	Sterimol/B1: 2.52397	Sterimol/B2: 3.78792	Sterimol/B3: 4.64365
Sterimol/B4: 7.54602	Sterimol/L: 21.335

Surface and Volume Properties
Accessible surface: 687.054	Positive charged surface: 483.685	Negative charged surface: 203.369	Volume: 389.125
Hydrophobic surface: 583.354	Hydrophilic surface: 103.7

Pharmacophoric Properties
Hydrogen bond donors: 0	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.