MMsINC Database Search


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MMsINC code: MMs01214432

Type: Neutral
Formula: C₂₅H₃₄N₂O₄

SMILES:

O(C(=O)c1n(C)c(C)c(C(=O)C(N(C(=O)c2ccc(cc2)CCCC)C)C)c1C)CC

InChI:

InChI=1/C25H34N2O4/c1-8-10-11-19-12-14-20(15-13-19)24(29)27(7)18(5)23(28)21-16(3)22(25(30)31-9-2)26(6)17(21)4/h12-15,18H,8-11H2,1-7H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.124 kcal/mol

Physical Properties
Molecular Weight: 426.557 g/mol	logS: -5.54401	SlogP: 4.86381	Reactive groups: 0

Topological Properties
Globularity: 0.0260499	Sterimol/B1: 3.16256	Sterimol/B2: 3.5549	Sterimol/B3: 3.85087
Sterimol/B4: 6.051	Sterimol/L: 24.9413

Surface and Volume Properties
Accessible surface: 766.545	Positive charged surface: 529.294	Negative charged surface: 237.251	Volume: 439.875
Hydrophobic surface: 620.082	Hydrophilic surface: 146.463

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.