MMsINC Database Search


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MMsINC code: MMs02818656

Type: Neutral
Formula: C₂₅H₂₈N₂O₂

SMILES:

O(C(=O)C(C)(c1c2c(n(C)c1C)cccc2)c1c2c(n(C)c1C)cccc2)CC

InChI:

InChI=1/C25H28N2O2/c1-7-29-24(28)25(4,22-16(2)26(5)20-14-10-8-12-18(20)22)23-17(3)27(6)21-15-11-9-13-19(21)23/h8-15H,7H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.707 kcal/mol

Physical Properties
Molecular Weight: 388.511 g/mol	logS: -4.99412	SlogP: 5.87434	Reactive groups: 0

Topological Properties
Globularity: 0.380769	Sterimol/B1: 2.53724	Sterimol/B2: 3.70565	Sterimol/B3: 6.71598
Sterimol/B4: 9.7171	Sterimol/L: 14.334

Surface and Volume Properties
Accessible surface: 615.245	Positive charged surface: 413.57	Negative charged surface: 199.367	Volume: 393.625
Hydrophobic surface: 559.958	Hydrophilic surface: 55.287

Pharmacophoric Properties
Hydrogen bond donors: 0	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.