MMsINC Database Search


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MMsINC code: MMs01205316

Type: Neutral
Formula: C₂₅H₂₈N₂O

SMILES:

O=C(Nc1cc(ccc1)C)c1n(c2c(CCCC2)c1C)Cc1ccc(cc1)C

InChI:

InChI=1/C25H28N2O/c1-17-11-13-20(14-12-17)16-27-23-10-5-4-9-22(23)19(3)24(27)25(28)26-21-8-6-7-18(2)15-21/h6-8,11-15H,4-5,9-10,16H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.511 kcal/mol

Physical Properties
Molecular Weight: 372.512 g/mol	logS: -5.81004	SlogP: 5.8591	Reactive groups: 0

Topological Properties
Globularity: 0.137005	Sterimol/B1: 2.33082	Sterimol/B2: 2.53912	Sterimol/B3: 5.84658
Sterimol/B4: 10.7305	Sterimol/L: 16.3835

Surface and Volume Properties
Accessible surface: 649.601	Positive charged surface: 421.057	Negative charged surface: 228.544	Volume: 386.75
Hydrophobic surface: 613.776	Hydrophilic surface: 35.825

Pharmacophoric Properties
Hydrogen bond donors: 1	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.