MMsINC Database Search


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MMsINC code: MMs01892228

Type: Neutral
Formula: C₂₇H₃₄N₂O

SMILES:

Oc1c(cc(cc1C(C)(C)C)CCC1=NCCc2c1[nH]c1c2cccc1)C(C)(C)C

InChI:

InChI=1/C27H34N2O/c1-26(2,3)20-15-17(16-21(25(20)30)27(4,5)6)11-12-23-24-19(13-14-28-23)18-9-7-8-10-22(18)29-24/h7-10,15-16,29-30H,11-14H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.092 kcal/mol

Physical Properties
Molecular Weight: 402.582 g/mol	logS: -7.17285	SlogP: 6.44644	Reactive groups: 0

Topological Properties
Globularity: 0.127966	Sterimol/B1: 2.41708	Sterimol/B2: 4.86169	Sterimol/B3: 5.54504
Sterimol/B4: 9.74203	Sterimol/L: 17.8294

Surface and Volume Properties
Accessible surface: 723.682	Positive charged surface: 493.545	Negative charged surface: 224.547	Volume: 429.125
Hydrophobic surface: 576.678	Hydrophilic surface: 147.004

Pharmacophoric Properties
Hydrogen bond donors: 2	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.