MMsINC Database Search


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MMsINC code: MMs01804609

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

o1nc(nc1CCCC(=O)N(C)C)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H25N3O2/c1-18(2,3)14-11-9-13(10-12-14)17-19-15(23-20-17)7-6-8-16(22)21(4)5/h9-12H,6-8H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4435 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -5.38861	SlogP: 3.44497	Reactive groups: 0

Topological Properties
Globularity: 0.038297	Sterimol/B1: 2.18604	Sterimol/B2: 2.97733	Sterimol/B3: 4.85815
Sterimol/B4: 5.35644	Sterimol/L: 19.82

Surface and Volume Properties
Accessible surface: 617.492	Positive charged surface: 442.487	Negative charged surface: 175.004	Volume: 324.25
Hydrophobic surface: 486.722	Hydrophilic surface: 130.77

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.