MMsINC Database Search


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MMsINC code: MMs00421157

Type: Neutral
Formula: C₁₉H₂₉N₃O₃

SMILES:

O(CCCNC(=O)C1N(CCC1)C(=O)Nc1cc(cc(c1)C)C)CC

InChI:

InChI=1/C19H29N3O3/c1-4-25-10-6-8-20-18(23)17-7-5-9-22(17)19(24)21-16-12-14(2)11-15(3)13-16/h11-13,17H,4-10H2,1-3H3,(H,20,23)(H,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.456 kcal/mol

Physical Properties
Molecular Weight: 347.459 g/mol	logS: -3.66661	SlogP: 2.84254	Reactive groups: 0

Topological Properties
Globularity: 0.0515945	Sterimol/B1: 3.72488	Sterimol/B2: 4.14898	Sterimol/B3: 4.21899
Sterimol/B4: 8.85861	Sterimol/L: 19.9208

Surface and Volume Properties
Accessible surface: 705.267	Positive charged surface: 523.998	Negative charged surface: 181.27	Volume: 356.625
Hydrophobic surface: 617.039	Hydrophilic surface: 88.228

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.