MMsINC Database Search


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MMsINC code: MMs00730205

Type: Neutral
Formula: C₂₇H₃₁N

SMILES:

n1(c2c(cc(cc2)C(C)(C)C)c2cc(ccc12)C(C)(C)C)Cc1ccccc1

InChI:

InChI=1/C27H31N/c1-26(2,3)20-12-14-24-22(16-20)23-17-21(27(4,5)6)13-15-25(23)28(24)18-19-10-8-7-9-11-19/h7-17H,18H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.081 kcal/mol

Physical Properties
Molecular Weight: 369.552 g/mol	logS: -9.22253	SlogP: 7.7042	Reactive groups: 0

Topological Properties
Globularity: 0.117849	Sterimol/B1: 3.74117	Sterimol/B2: 3.9518	Sterimol/B3: 4.05884
Sterimol/B4: 9.36507	Sterimol/L: 15.4111

Surface and Volume Properties
Accessible surface: 673.59	Positive charged surface: 409.249	Negative charged surface: 253.273	Volume: 404.25
Hydrophobic surface: 559.349	Hydrophilic surface: 114.241

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