MMsINC Database Search


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MMsINC code: MMs01030959

Type: Neutral
Formula: C₂₇H₂₈N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCc1ccc(cc1)C)Cc1cc(ccc1C)C

InChI:

InChI=1/C27H28N2O2/c1-18-9-12-21(13-10-18)15-28-16-24-23-6-4-5-7-25(23)29(26(24)27(30)31)17-22-14-19(2)8-11-20(22)3/h4-14,28H,15-17H2,1-3H3,(H,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.557 kcal/mol

Physical Properties
Molecular Weight: 412.533 g/mol	logS: -6.38917	SlogP: 6.40206	Reactive groups: 0

Topological Properties
Globularity: 0.198959	Sterimol/B1: 2.80141	Sterimol/B2: 5.29344	Sterimol/B3: 6.63065
Sterimol/B4: 8.57811	Sterimol/L: 15.9199

Surface and Volume Properties
Accessible surface: 710.744	Positive charged surface: 437.908	Negative charged surface: 267.075	Volume: 423.25
Hydrophobic surface: 620.259	Hydrophilic surface: 90.485

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.