MMsINC Database Search


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MMsINC code: MMs01449193

Type: Neutral
Formula: C₂₄H₂₇N₃O₃

SMILES:

o1nc(C)c(COc2ccc(cc2)CC(=O)N2CCN(CC2)c2ccccc2)c1C

InChI:

InChI=1/C24H27N3O3/c1-18-23(19(2)30-25-18)17-29-22-10-8-20(9-11-22)16-24(28)27-14-12-26(13-15-27)21-6-4-3-5-7-21/h3-11H,12-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.351 kcal/mol

Physical Properties
Molecular Weight: 405.498 g/mol	logS: -4.44849	SlogP: 4.02811	Reactive groups: 0

Topological Properties
Globularity: 0.0479298	Sterimol/B1: 2.22858	Sterimol/B2: 2.56682	Sterimol/B3: 5.83911
Sterimol/B4: 6.84377	Sterimol/L: 22.146

Surface and Volume Properties
Accessible surface: 717.345	Positive charged surface: 454.369	Negative charged surface: 262.976	Volume: 402.25
Hydrophobic surface: 644.526	Hydrophilic surface: 72.819

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.