MMsINC Database Search


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MMsINC code: MMs02871591

Type: Neutral
Formula: C₂₇H₂₄N₂O₂

SMILES:

O(CCC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C27H24N2O2/c1-2-17-31-21-13-11-19(12-14-21)25-18-23(22-8-4-5-9-24(22)28-25)27(30)29-16-15-20-7-3-6-10-26(20)29/h3-14,18H,2,15-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.268 kcal/mol

Physical Properties
Molecular Weight: 408.501 g/mol	logS: -6.99583	SlogP: 5.89347	Reactive groups: 0

Topological Properties
Globularity: 0.0893725	Sterimol/B1: 3.84012	Sterimol/B2: 4.75047	Sterimol/B3: 5.7801
Sterimol/B4: 8.0799	Sterimol/L: 17.9971

Surface and Volume Properties
Accessible surface: 698.215	Positive charged surface: 428.632	Negative charged surface: 263.828	Volume: 406.625
Hydrophobic surface: 623.096	Hydrophilic surface: 75.119

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.