MMsINC Database Search


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MMsINC code: MMs00992214

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(C)c1cc(NC(=O)Cn2nc3CCC(Cc3c2)C)ccc1

InChI:

InChI=1/C18H21N3O2/c1-12-6-7-17-15(8-12)10-21(20-17)11-18(23)19-16-5-3-4-14(9-16)13(2)22/h3-5,9-10,12H,6-8,11H2,1-2H3,(H,19,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9512 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.62766	SlogP: 3.11554	Reactive groups: 0

Topological Properties
Globularity: 0.0521256	Sterimol/B1: 3.04855	Sterimol/B2: 4.38313	Sterimol/B3: 4.49961
Sterimol/B4: 5.94646	Sterimol/L: 16.8426

Surface and Volume Properties
Accessible surface: 587.492	Positive charged surface: 402.262	Negative charged surface: 185.23	Volume: 308.25
Hydrophobic surface: 456.182	Hydrophilic surface: 131.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.