MMsINC Database Search


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MMsINC code: MMs02872945

Type: Neutral
Formula: C₂₇H₂₆N₂O

SMILES:

O=C(NC(C)c1cc(C)c(cc1)C)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C27H26N2O/c1-17-8-7-9-22(14-17)26-16-24(23-10-5-6-11-25(23)29-26)27(30)28-20(4)21-13-12-18(2)19(3)15-21/h5-16,20H,1-4H3,(H,28,30)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.672 kcal/mol

Physical Properties
Molecular Weight: 394.518 g/mol	logS: -8.0316	SlogP: 6.41356	Reactive groups: 0

Topological Properties
Globularity: 0.0446856	Sterimol/B1: 3.01922	Sterimol/B2: 3.66165	Sterimol/B3: 4.53002
Sterimol/B4: 11.0879	Sterimol/L: 17.3231

Surface and Volume Properties
Accessible surface: 707.523	Positive charged surface: 399.247	Negative charged surface: 298.106	Volume: 409.75
Hydrophobic surface: 646.216	Hydrophilic surface: 61.307

Pharmacophoric Properties
Hydrogen bond donors: 1	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.