MMsINC Database Search


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MMsINC code: MMs03477226

Type: Neutral
Formula: C₂₄H₂₆N₂O₃

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)c1cc(n(CCC)c1C)C

InChI:

InChI=1/C24H26N2O3/c1-4-12-26-15(2)13-19(16(26)3)22(27)14-29-24(28)23-17-8-5-6-10-20(17)25-21-11-7-9-18(21)23/h5-6,8,10,13H,4,7,9,11-12,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1898 kcal/mol

Physical Properties
Molecular Weight: 390.483 g/mol	logS: -4.52098	SlogP: 4.85788	Reactive groups: 0

Topological Properties
Globularity: 0.0721873	Sterimol/B1: 3.11551	Sterimol/B2: 4.99019	Sterimol/B3: 5.92956
Sterimol/B4: 6.97826	Sterimol/L: 19.1383

Surface and Volume Properties
Accessible surface: 702.285	Positive charged surface: 435.505	Negative charged surface: 261.369	Volume: 390.5
Hydrophobic surface: 590.848	Hydrophilic surface: 111.437

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.