MMsINC Database Search


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MMsINC code: MMs01150324

Type: Neutral
Formula: C₂₄H₂₉N₃O₃

SMILES:

O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)NC(C(C)C)C)-c1ccc(cc1)C

InChI:

InChI=1/C24H29N3O3/c1-15(2)17(4)25-24(28)22-14-21(20-12-11-19(29-5)13-23(20)30-6)26-27(22)18-9-7-16(3)8-10-18/h7-15,17H,1-6H3,(H,25,28)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.654 kcal/mol

Physical Properties
Molecular Weight: 407.514 g/mol	logS: -5.86566	SlogP: 4.63922	Reactive groups: 0

Topological Properties
Globularity: 0.0483116	Sterimol/B1: 2.2412	Sterimol/B2: 3.68787	Sterimol/B3: 3.89435
Sterimol/B4: 12.6897	Sterimol/L: 16.9151

Surface and Volume Properties
Accessible surface: 733.155	Positive charged surface: 504.371	Negative charged surface: 228.784	Volume: 413.5
Hydrophobic surface: 620.869	Hydrophilic surface: 112.286

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