MMsINC Database Search


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MMsINC code: MMs01025136

Type: Neutral
Formula: C₂₇H₂₈N₂O₂

SMILES:

OC(=O)c1n(c2c(ccc(c2)C)c1CNCc1cc(ccc1)C)Cc1ccc(cc1)C

InChI:

InChI=1/C27H28N2O2/c1-18-7-10-21(11-8-18)17-29-25-14-20(3)9-12-23(25)24(26(29)27(30)31)16-28-15-22-6-4-5-19(2)13-22/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)=80.0848 kcal/mol

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

Topological Properties
Globularity: 0.0591039	Sterimol/B1: 2.59008	Sterimol/B2: 3.53724	Sterimol/B3: 5.14332
Sterimol/B4: 8.7857	Sterimol/L: 19.6943

Surface and Volume Properties
Accessible surface: 736.804	Positive charged surface: 448.616	Negative charged surface: 283.055	Volume: 423.625
Hydrophobic surface: 636.284	Hydrophilic surface: 100.52

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.