MMsINC Database Search


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MMsINC code: MMs00034709

Type: Neutral
Formula: C₁₈H₂₁N₃O₅

SMILES:

O=C1N(c2ccc(cc2)C(C)C)C(=O)NC2C1N(CC2)C(=O)C(OC)=O

InChI:

InChI=1/C18H21N3O5/c1-10(2)11-4-6-12(7-5-11)21-15(22)14-13(19-18(21)25)8-9-20(14)16(23)17(24)26-3/h4-7,10,13-14H,8-9H2,1-3H3,(H,19,25)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.305 kcal/mol

Physical Properties
Molecular Weight: 359.382 g/mol	logS: -4.18807	SlogP: 1.0087	Reactive groups: 0

Topological Properties
Globularity: 0.0761283	Sterimol/B1: 2.65133	Sterimol/B2: 4.69653	Sterimol/B3: 5.39261
Sterimol/B4: 5.86744	Sterimol/L: 17.3485

Surface and Volume Properties
Accessible surface: 609.272	Positive charged surface: 420.916	Negative charged surface: 188.356	Volume: 328.875
Hydrophobic surface: 412.353	Hydrophilic surface: 196.919

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.