MMsINC Database Search


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MMsINC code: MMs00325673

Type: Neutral
Formula: C₃₀H₃₉NO

SMILES:

O(C(CCCCCC)C)c1ccc(cc1)-c1ccc(nc1)-c1ccc(cc1)CCCCC

InChI:

InChI=1/C30H39NO/c1-4-6-8-10-11-24(3)32-29-20-17-26(18-21-29)28-19-22-30(31-23-28)27-15-13-25(14-16-27)12-9-7-5-2/h13-24H,4-12H2,1-3H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.034 kcal/mol

Physical Properties
Molecular Weight: 429.648 g/mol	logS: -10.4506	SlogP: 8.88597	Reactive groups: 0

Topological Properties
Globularity: 0.0226974	Sterimol/B1: 1.969	Sterimol/B2: 3.06675	Sterimol/B3: 4.30282
Sterimol/B4: 9.68604	Sterimol/L: 27.3005

Surface and Volume Properties
Accessible surface: 867.772	Positive charged surface: 589.604	Negative charged surface: 260.646	Volume: 477.5
Hydrophobic surface: 784.829	Hydrophilic surface: 82.943

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: 0

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Ions/Tautomers related molecules: no related molecules available.