MMsINC Database Search


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MMsINC code: MMs01385534

Type: Neutral
Formula: C₂₇H₃₁N₃

SMILES:

n1c2n(nc(c2c(cc1C(C)(C)C)C(C)(C)C)-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C27H31N3/c1-18-13-15-19(16-14-18)24-23-21(26(2,3)4)17-22(27(5,6)7)28-25(23)30(29-24)20-11-9-8-10-12-20/h8-17H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=210.035 kcal/mol

Physical Properties
Molecular Weight: 397.566 g/mol	logS: -9.17177	SlogP: 6.99092	Reactive groups: 0

Topological Properties
Globularity: 0.0942166	Sterimol/B1: 3.59824	Sterimol/B2: 3.76869	Sterimol/B3: 6.51181
Sterimol/B4: 6.56841	Sterimol/L: 15.6842

Surface and Volume Properties
Accessible surface: 673.007	Positive charged surface: 425.84	Negative charged surface: 245.221	Volume: 419.5
Hydrophobic surface: 578.864	Hydrophilic surface: 94.143

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.