MMsINC Database Search


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MMsINC code: MMs00728449

Type: Neutral
Formula: C₂₇H₂₆N₂O₃

SMILES:

O1c2c(C=C(c3cc(ccc3)C(=O)Nc3ccc(N(CC)CC)cc3C)C1=O)cccc2

InChI:

InChI=1/C27H26N2O3/c1-4-29(5-2)22-13-14-24(18(3)15-22)28-26(30)21-11-8-10-19(16-21)23-17-20-9-6-7-12-25(20)32-27(23)31/h6-17H,4-5H2,1-3H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.236 kcal/mol

Physical Properties
Molecular Weight: 426.516 g/mol	logS: -7.26078	SlogP: 5.55312	Reactive groups: 0

Topological Properties
Globularity: 0.0491577	Sterimol/B1: 2.1859	Sterimol/B2: 2.53647	Sterimol/B3: 5.78711
Sterimol/B4: 8.0856	Sterimol/L: 21.2506

Surface and Volume Properties
Accessible surface: 746.654	Positive charged surface: 445.203	Negative charged surface: 301.45	Volume: 422.875
Hydrophobic surface: 599.144	Hydrophilic surface: 147.51

Pharmacophoric Properties
Hydrogen bond donors: 1	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.