MMsINC Database Search


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MMsINC code: MMs01712153

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O=C1CCN(CC1)C(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H21N3O3/c1-12(22)20-17(18(24)21-8-6-14(23)7-9-21)10-13-11-19-16-5-3-2-4-15(13)16/h2-5,11,17,19H,6-10H2,1H3,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6921 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -2.20035	SlogP: 1.40657	Reactive groups: 0

Topological Properties
Globularity: 0.0849009	Sterimol/B1: 2.04685	Sterimol/B2: 2.74396	Sterimol/B3: 3.54585
Sterimol/B4: 10.2721	Sterimol/L: 14.3115

Surface and Volume Properties
Accessible surface: 548.132	Positive charged surface: 344.78	Negative charged surface: 198.733	Volume: 313.5
Hydrophobic surface: 403.428	Hydrophilic surface: 144.704

Pharmacophoric Properties
Hydrogen bond donors: 2	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.