MMsINC Database Search


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MMsINC code: MMs01800284

Type: Neutral
Formula: C₂₇H₃₀N₂O

SMILES:

O(C)c1ccccc1Cn1c2c(nc1C(C)c1ccc(cc1)CC(C)C)cccc2

InChI:

InChI=1/C27H30N2O/c1-19(2)17-21-13-15-22(16-14-21)20(3)27-28-24-10-6-7-11-25(24)29(27)18-23-9-5-8-12-26(23)30-4/h5-16,19-20H,17-18H2,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.405 kcal/mol

Physical Properties
Molecular Weight: 398.55 g/mol	logS: -7.37297	SlogP: 6.70987	Reactive groups: 0

Topological Properties
Globularity: 0.145092	Sterimol/B1: 2.49482	Sterimol/B2: 5.77677	Sterimol/B3: 6.21193
Sterimol/B4: 6.52208	Sterimol/L: 17.1553

Surface and Volume Properties
Accessible surface: 671.712	Positive charged surface: 449.421	Negative charged surface: 222.291	Volume: 421.875
Hydrophobic surface: 592.97	Hydrophilic surface: 78.742

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.