MMsINC Database Search


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MMsINC code: MMs03154286

Type: Neutral
Formula: C₂₄H₃₁N₃O₂

SMILES:

O(CC)c1ccc(cc1)-c1n(CCOC)c(nc1)NCc1ccc(cc1)C(C)C

InChI:

InChI=1/C24H31N3O2/c1-5-29-22-12-10-21(11-13-22)23-17-26-24(27(23)14-15-28-4)25-16-19-6-8-20(9-7-19)18(2)3/h6-13,17-18H,5,14-16H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3081 kcal/mol

Physical Properties
Molecular Weight: 393.531 g/mol	logS: -6.46898	SlogP: 5.8635	Reactive groups: 0

Topological Properties
Globularity: 0.0326448	Sterimol/B1: 3.01396	Sterimol/B2: 4.6978	Sterimol/B3: 4.7054
Sterimol/B4: 6.62066	Sterimol/L: 23.1672

Surface and Volume Properties
Accessible surface: 751.326	Positive charged surface: 553.342	Negative charged surface: 197.984	Volume: 413
Hydrophobic surface: 637.015	Hydrophilic surface: 114.311

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.