MMsINC Database Search


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MMsINC code: MMs01138696

Type: Neutral
Formula: C₂₄H₂₉N₃O₃

SMILES:

O(C)c1cc(OC)ccc1-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)NCCCC

InChI:

InChI=1/C24H29N3O3/c1-6-7-12-25-24(28)22-15-20(19-11-10-18(29-4)14-23(19)30-5)26-27(22)21-13-16(2)8-9-17(21)3/h8-11,13-15H,6-7,12H2,1-5H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.097 kcal/mol

Physical Properties
Molecular Weight: 407.514 g/mol	logS: -6.01237	SlogP: 4.70324	Reactive groups: 0

Topological Properties
Globularity: 0.0543642	Sterimol/B1: 3.65232	Sterimol/B2: 3.93185	Sterimol/B3: 5.23891
Sterimol/B4: 6.67828	Sterimol/L: 20.6721

Surface and Volume Properties
Accessible surface: 708.555	Positive charged surface: 496.245	Negative charged surface: 212.31	Volume: 412.5
Hydrophobic surface: 623.571	Hydrophilic surface: 84.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.