MMsINC Database Search


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MMsINC code: MMs02797893

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1cccnc1Nc1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.325 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.02433	SlogP: 2.91444	Reactive groups: 0

Topological Properties
Globularity: 0.0695804	Sterimol/B1: 3.8312	Sterimol/B2: 3.94101	Sterimol/B3: 4.90647
Sterimol/B4: 6.56158	Sterimol/L: 14.7122

Surface and Volume Properties
Accessible surface: 548.113	Positive charged surface: 396.864	Negative charged surface: 151.249	Volume: 308
Hydrophobic surface: 500.515	Hydrophilic surface: 47.598

Pharmacophoric Properties
Hydrogen bond donors: 1	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.