MMsINC Database Search


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MMsINC code: MMs02021749

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

OC(=O)C(NCc1cccnc1)CC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C18H21N3O3/c1-12-5-6-15(13(2)8-12)21-17(22)9-16(18(23)24)20-11-14-4-3-7-19-10-14/h3-8,10,16,20H,9,11H2,1-2H3,(H,21,22)(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9458 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -2.37582	SlogP: 2.53644	Reactive groups: 0

Topological Properties
Globularity: 0.0387616	Sterimol/B1: 2.78073	Sterimol/B2: 3.15119	Sterimol/B3: 3.65171
Sterimol/B4: 9.0399	Sterimol/L: 16.1159

Surface and Volume Properties
Accessible surface: 606.038	Positive charged surface: 396.959	Negative charged surface: 209.079	Volume: 321.75
Hydrophobic surface: 467.176	Hydrophilic surface: 138.862

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.