MMsINC Database Search


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MMsINC code: MMs00859764

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.727 kcal/mol

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

Topological Properties
Globularity: 0.275666	Sterimol/B1: 2.32137	Sterimol/B2: 4.65711	Sterimol/B3: 5.01529
Sterimol/B4: 9.39194	Sterimol/L: 15.3754

Surface and Volume Properties
Accessible surface: 669.661	Positive charged surface: 410.776	Negative charged surface: 258.884	Volume: 410.875
Hydrophobic surface: 507.577	Hydrophilic surface: 162.084

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.