MMsINC Database Search


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MMsINC code: MMs00924556

Type: Neutral
Formula: C₂₃H₂₉N₃O₂

SMILES:

O=C1N(CC(C1)C(=O)NCCN(CC)c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C23H29N3O2/c1-2-25(21-11-7-4-8-12-21)16-14-24-23(28)20-17-22(27)26(18-20)15-13-19-9-5-3-6-10-19/h3-12,20H,2,13-18H2,1H3,(H,24,28)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1338 kcal/mol

Physical Properties
Molecular Weight: 379.504 g/mol	logS: -3.49526	SlogP: 2.72027	Reactive groups: 0

Topological Properties
Globularity: 0.0345013	Sterimol/B1: 2.44502	Sterimol/B2: 2.95705	Sterimol/B3: 4.5953
Sterimol/B4: 7.80043	Sterimol/L: 22.1477

Surface and Volume Properties
Accessible surface: 715.539	Positive charged surface: 464.004	Negative charged surface: 251.535	Volume: 393.125
Hydrophobic surface: 603.163	Hydrophilic surface: 112.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.