MMsINC Database Search


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MMsINC code: MMs01025140

Type: Neutral
Formula: C₂₇H₂₈N₂O₂

SMILES:

OC(=O)c1n(c2c(ccc(c2)C)c1CNCc1ccccc1C)Cc1ccc(cc1)C

InChI:

InChI=1/C27H28N2O2/c1-18-8-11-21(12-9-18)17-29-25-14-19(2)10-13-23(25)24(26(29)27(30)31)16-28-15-22-7-5-4-6-20(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)=83.8758 kcal/mol

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

Topological Properties
Globularity: 0.0691739	Sterimol/B1: 2.51898	Sterimol/B2: 2.96529	Sterimol/B3: 5.22289
Sterimol/B4: 9.28683	Sterimol/L: 19.1082

Surface and Volume Properties
Accessible surface: 717.82	Positive charged surface: 435.609	Negative charged surface: 277.078	Volume: 422.25
Hydrophobic surface: 624.733	Hydrophilic surface: 93.087

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.