MMsINC Database Search


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MMsINC code: MMs01022749

Type: Neutral
Formula: C₂₃H₂₉N₃O₂

SMILES:

O=C1N(c2c(CC1)cccc2)CC(=O)NCCCN(CC)c1cc(ccc1)C

InChI:

InChI=1/C23H29N3O2/c1-3-25(20-10-6-8-18(2)16-20)15-7-14-24-22(27)17-26-21-11-5-4-9-19(21)12-13-23(26)28/h4-6,8-11,16H,3,7,12-15,17H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3977 kcal/mol

Physical Properties
Molecular Weight: 379.504 g/mol	logS: -4.44399	SlogP: 3.30699	Reactive groups: 0

Topological Properties
Globularity: 0.0401219	Sterimol/B1: 2.43069	Sterimol/B2: 2.48005	Sterimol/B3: 4.77311
Sterimol/B4: 7.95075	Sterimol/L: 19.924

Surface and Volume Properties
Accessible surface: 698.281	Positive charged surface: 460.828	Negative charged surface: 237.453	Volume: 392.125
Hydrophobic surface: 585.287	Hydrophilic surface: 112.994

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

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Ions/Tautomers related molecules: no related molecules available.