MMsINC Database Search


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MMsINC code: MMs02301839

Type: Neutral
Formula: C₂₅H₃₂N₂O

SMILES:

O(C)c1ccc2c(cccc2)c1C(NCCN(CC)CC)Cc1ccccc1

InChI:

InChI=1/C25H32N2O/c1-4-27(5-2)18-17-26-23(19-20-11-7-6-8-12-20)25-22-14-10-9-13-21(22)15-16-24(25)28-3/h6-16,23,26H,4-5,17-19H2,1-3H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.217 kcal/mol

Physical Properties
Molecular Weight: 376.544 g/mol	logS: -5.43532	SlogP: 5.15907	Reactive groups: 0

Topological Properties
Globularity: 0.35605	Sterimol/B1: 2.50001	Sterimol/B2: 3.98526	Sterimol/B3: 7.53992
Sterimol/B4: 11.316	Sterimol/L: 14.6507

Surface and Volume Properties
Accessible surface: 691.122	Positive charged surface: 472.908	Negative charged surface: 212.645	Volume: 409
Hydrophobic surface: 646.84	Hydrophilic surface: 44.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02301840
NCID-ZINC01665700