MMsINC Database Search


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MMsINC code: MMs01059225

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

OC(=O)c1n(c2c(ccc(c2)C)c1CNCc1ccccc1)Cc1ccc(cc1)C=C

InChI:

InChI=1/C27H26N2O2/c1-3-20-10-12-22(13-11-20)18-29-25-15-19(2)9-14-23(25)24(26(29)27(30)31)17-28-16-21-7-5-4-6-8-21/h3-15,28H,1,16-18H2,2H3,(H,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8411 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -6.53802	SlogP: 6.42822	Reactive groups: 0

Topological Properties
Globularity: 0.0653232	Sterimol/B1: 2.32479	Sterimol/B2: 3.47801	Sterimol/B3: 4.32974
Sterimol/B4: 10.1141	Sterimol/L: 20.2974

Surface and Volume Properties
Accessible surface: 717.149	Positive charged surface: 414.503	Negative charged surface: 298.72	Volume: 420
Hydrophobic surface: 581.326	Hydrophilic surface: 135.823

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.