MMsINC Database Search


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MMsINC code: MMs00534135

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=C1NC(CCCCCC(=O)Nc2ccc(cc2)C)C(N1)C

InChI:

InChI=1/C17H25N3O2/c1-12-8-10-14(11-9-12)19-16(21)7-5-3-4-6-15-13(2)18-17(22)20-15/h8-11,13,15H,3-7H2,1-2H3,(H,19,21)(H2,18,20,22)/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0234 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -3.55318	SlogP: 2.95392	Reactive groups: 0

Topological Properties
Globularity: 0.0340321	Sterimol/B1: 2.54961	Sterimol/B2: 3.94479	Sterimol/B3: 4.62099
Sterimol/B4: 5.14225	Sterimol/L: 20.2016

Surface and Volume Properties
Accessible surface: 618.344	Positive charged surface: 428.185	Negative charged surface: 190.159	Volume: 312.375
Hydrophobic surface: 450.058	Hydrophilic surface: 168.286

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.