MMsINC Database Search


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MMsINC code: MMs02654114

Type: Neutral
Formula: C₁₉H₂₉N₃O₂

SMILES:

O=C(N1CCC(CC1)C)c1cc(NC(=O)C(C)C)ccc1N(C)C

InChI:

InChI=1/C19H29N3O2/c1-13(2)18(23)20-15-6-7-17(21(4)5)16(12-15)19(24)22-10-8-14(3)9-11-22/h6-7,12-14H,8-11H2,1-5H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.541 kcal/mol

Physical Properties
Molecular Weight: 331.46 g/mol	logS: -3.23479	SlogP: 3.2192	Reactive groups: 0

Topological Properties
Globularity: 0.120217	Sterimol/B1: 2.08434	Sterimol/B2: 2.32545	Sterimol/B3: 5.22909
Sterimol/B4: 9.53105	Sterimol/L: 15.1417

Surface and Volume Properties
Accessible surface: 614.314	Positive charged surface: 477.08	Negative charged surface: 137.233	Volume: 343.25
Hydrophobic surface: 499.773	Hydrophilic surface: 114.541

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.