MMsINC Database Search


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MMsINC code: MMs00907452

Type: Neutral
Formula: C₂₅H₂₇N₃O₄

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C25H27N3O4/c1-3-31-19-11-9-18(10-12-19)23-17-21(20-7-5-6-8-22(20)26-23)24(29)27-13-15-28(16-14-27)25(30)32-4-2/h5-12,17H,3-4,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.151 kcal/mol

Physical Properties
Molecular Weight: 433.508 g/mol	logS: -5.40578	SlogP: 4.2148	Reactive groups: 0

Topological Properties
Globularity: 0.0988884	Sterimol/B1: 3.9663	Sterimol/B2: 4.20636	Sterimol/B3: 4.75523
Sterimol/B4: 11.712	Sterimol/L: 17.1691

Surface and Volume Properties
Accessible surface: 755.077	Positive charged surface: 503.801	Negative charged surface: 240.672	Volume: 423.25
Hydrophobic surface: 617.798	Hydrophilic surface: 137.279

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.