MMsINC Database Search


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MMsINC code: MMs01640318

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)NC2CC2)C(=O)NC1(C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H23N3O3/c1-11(2)12-4-6-13(7-5-12)18(3)16(23)21(17(24)20-18)10-15(22)19-14-8-9-14/h4-7,11,14H,8-10H2,1-3H3,(H,19,22)(H,20,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8954 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -4.35891	SlogP: 2.1671	Reactive groups: 0

Topological Properties
Globularity: 0.0859307	Sterimol/B1: 2.26429	Sterimol/B2: 3.35883	Sterimol/B3: 4.23496
Sterimol/B4: 8.9827	Sterimol/L: 15.9076

Surface and Volume Properties
Accessible surface: 605.759	Positive charged surface: 390.162	Negative charged surface: 215.597	Volume: 325.875
Hydrophobic surface: 376.225	Hydrophilic surface: 229.534

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.