MMsINC Database Search


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MMsINC code: MMs01457195

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

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

InChI:

InChI=1/C18H25N3O3/c1-5-14(6-2)19-15(22)11-21-16(23)18(4,20-17(21)24)13-9-7-12(3)8-10-13/h7-10,14H,5-6,11H2,1-4H3,(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)=45.9263 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -3.83405	SlogP: 2.37832	Reactive groups: 0

Topological Properties
Globularity: 0.0832352	Sterimol/B1: 2.50538	Sterimol/B2: 3.68151	Sterimol/B3: 4.69003
Sterimol/B4: 6.9071	Sterimol/L: 17.6181

Surface and Volume Properties
Accessible surface: 597.228	Positive charged surface: 391.857	Negative charged surface: 205.371	Volume: 327.625
Hydrophobic surface: 436.827	Hydrophilic surface: 160.401

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.