MMsINC Database Search


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MMsINC code: MMs01047638

Type: Neutral
Formula: C₂₇H₂₈N₂O

SMILES:

O=C(NCc1ccc(cc1)C)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C27H28N2O/c1-20-7-11-22(12-8-20)17-28-27(30)16-15-24-19-29(26-6-4-3-5-25(24)26)18-23-13-9-21(2)10-14-23/h3-14,19H,15-18H2,1-2H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9139 kcal/mol

Physical Properties
Molecular Weight: 396.534 g/mol	logS: -6.14195	SlogP: 6.08821	Reactive groups: 0

Topological Properties
Globularity: 0.0437235	Sterimol/B1: 2.70466	Sterimol/B2: 4.77313	Sterimol/B3: 5.49835
Sterimol/B4: 6.21432	Sterimol/L: 23.0818

Surface and Volume Properties
Accessible surface: 759.165	Positive charged surface: 462.654	Negative charged surface: 290.723	Volume: 420.25
Hydrophobic surface: 686.601	Hydrophilic surface: 72.564

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.