MMsINC Database Search


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MMsINC code: MMs02654115

Type: Neutral
Formula: C₁₉H₂₇N₃O₂

SMILES:

O=C(N1CCC(CC1)C)c1cc(NC(=O)C2CC2)ccc1N(C)C

InChI:

InChI=1/C19H27N3O2/c1-13-8-10-22(11-9-13)19(24)16-12-15(6-7-17(16)21(2)3)20-18(23)14-4-5-14/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.153 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -3.13275	SlogP: 2.9732	Reactive groups: 0

Topological Properties
Globularity: 0.127028	Sterimol/B1: 2.07882	Sterimol/B2: 2.36166	Sterimol/B3: 5.17627
Sterimol/B4: 9.50699	Sterimol/L: 15.3336

Surface and Volume Properties
Accessible surface: 611.114	Positive charged surface: 465.163	Negative charged surface: 145.95	Volume: 336.875
Hydrophobic surface: 484.765	Hydrophilic surface: 126.349

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.