MMsINC Database Search


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MMsINC code: MMs01030995

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCCc1ccccc1)Cc1ccc(cc1)C=C

InChI:

InChI=1/C27H26N2O2/c1-2-20-12-14-22(15-13-20)19-29-25-11-7-6-10-23(25)24(26(29)27(30)31)18-28-17-16-21-8-4-3-5-9-21/h2-15,28H,1,16-19H2,(H,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1399 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -6.12557	SlogP: 5.89587	Reactive groups: 0

Topological Properties
Globularity: 0.0531433	Sterimol/B1: 2.14963	Sterimol/B2: 3.71379	Sterimol/B3: 6.07873
Sterimol/B4: 7.67981	Sterimol/L: 21.3429

Surface and Volume Properties
Accessible surface: 725.344	Positive charged surface: 417.336	Negative charged surface: 303.495	Volume: 419.375
Hydrophobic surface: 591.184	Hydrophilic surface: 134.16

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.