MMsINC Database Search


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MMsINC code: MMs00859765

Type: Neutral
Formula: C₂₅H₃₀N₂O₃

SMILES:

O=C1N(C(C(C)C)C(=O)Nc2c(cccc2C(C)C)C(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C25H30N2O3/c1-14(2)17-12-9-13-18(15(3)4)21(17)26-23(28)22(16(5)6)27-24(29)19-10-7-8-11-20(19)25(27)30/h7-16,22H,1-6H3,(H,26,28)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.321 kcal/mol

Physical Properties
Molecular Weight: 406.526 g/mol	logS: -7.04373	SlogP: 5.1927	Reactive groups: 0

Topological Properties
Globularity: 0.125871	Sterimol/B1: 2.18206	Sterimol/B2: 2.93173	Sterimol/B3: 6.34171
Sterimol/B4: 9.16324	Sterimol/L: 16.4683

Surface and Volume Properties
Accessible surface: 663.373	Positive charged surface: 405.659	Negative charged surface: 257.714	Volume: 411.125
Hydrophobic surface: 504.985	Hydrophilic surface: 158.388

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

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Ions/Tautomers related molecules: no related molecules available.