MMsINC Database Search


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MMsINC code: MMs01640351

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

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

InChI:

InChI=1/C18H25N3O3/c1-11(2)13-6-8-14(9-7-13)18(5)16(23)21(17(24)20-18)10-15(22)19-12(3)4/h6-9,11-12H,10H2,1-5H3,(H,19,22)(H,20,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3243 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -4.46095	SlogP: 2.4131	Reactive groups: 0

Topological Properties
Globularity: 0.0568529	Sterimol/B1: 2.94552	Sterimol/B2: 3.37459	Sterimol/B3: 5.07705
Sterimol/B4: 5.23728	Sterimol/L: 18.4079

Surface and Volume Properties
Accessible surface: 607.627	Positive charged surface: 399.727	Negative charged surface: 207.9	Volume: 332.5
Hydrophobic surface: 390.464	Hydrophilic surface: 217.163

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.