MMsINC Database Search


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MMsINC code: MMs01372057

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)CC)C(=O)NC1CC(C)C

InChI:

InChI=1/C17H23N3O3/c1-4-12-5-7-13(8-6-12)18-15(21)10-20-16(22)14(9-11(2)3)19-17(20)23/h5-8,11,14H,4,9-10H2,1-3H3,(H,18,21)(H,19,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1981 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -4.57948	SlogP: 2.15397	Reactive groups: 0

Topological Properties
Globularity: 0.0392907	Sterimol/B1: 3.03161	Sterimol/B2: 3.86296	Sterimol/B3: 4.03281
Sterimol/B4: 5.17252	Sterimol/L: 19.6071

Surface and Volume Properties
Accessible surface: 603.93	Positive charged surface: 391.164	Negative charged surface: 212.766	Volume: 311.875
Hydrophobic surface: 396.078	Hydrophilic surface: 207.852

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.