MMsINC Database Search


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MMsINC code: MMs03045047

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O(C)c1ccccc1Cc1nn(c2NCCCCc12)-c1cc(C)c(cc1)C

InChI:

InChI=1/C23H27N3O/c1-16-11-12-19(14-17(16)2)26-23-20(9-6-7-13-24-23)21(25-26)15-18-8-4-5-10-22(18)27-3/h4-5,8,10-12,14,24H,6-7,9,13,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.331 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -5.18799	SlogP: 4.83668	Reactive groups: 0

Topological Properties
Globularity: 0.111098	Sterimol/B1: 2.76203	Sterimol/B2: 4.88488	Sterimol/B3: 5.71987
Sterimol/B4: 7.53445	Sterimol/L: 15.7369

Surface and Volume Properties
Accessible surface: 654.181	Positive charged surface: 461.773	Negative charged surface: 192.408	Volume: 372.75
Hydrophobic surface: 630.31	Hydrophilic surface: 23.871

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.