MMsINC Database Search


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MMsINC code: MMs01308624

Type: Neutral
Formula: C₁₇H₂₇N₃O₂

SMILES:

O=C(NCCCC)C(NC(=O)Nc1ccccc1)CC(C)C

InChI:

InChI=1/C17H27N3O2/c1-4-5-11-18-16(21)15(12-13(2)3)20-17(22)19-14-9-7-6-8-10-14/h6-10,13,15H,4-5,11-12H2,1-3H3,(H,18,21)(H2,19,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8601 kcal/mol

Physical Properties
Molecular Weight: 305.422 g/mol	logS: -4.20438	SlogP: 3.1391	Reactive groups: 0

Topological Properties
Globularity: 0.0623622	Sterimol/B1: 3.42658	Sterimol/B2: 3.61316	Sterimol/B3: 4.25551
Sterimol/B4: 5.67604	Sterimol/L: 19.5162

Surface and Volume Properties
Accessible surface: 616.202	Positive charged surface: 434.958	Negative charged surface: 181.244	Volume: 322.75
Hydrophobic surface: 477.583	Hydrophilic surface: 138.619

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