MMsINC Database Search


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MMsINC code: MMs01961199

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)C(CC)CO)-c1ccccc1)C

InChI:

InChI=1/C18H21N3O3/c1-4-13(11-22)21-10-14-15(16(21)12-8-6-5-7-9-12)17(23)20(3)18(24)19(14)2/h5-10,13,22H,4,11H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9974 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -2.78477	SlogP: 2.8358	Reactive groups: 0

Topological Properties
Globularity: 0.127871	Sterimol/B1: 2.44347	Sterimol/B2: 3.09947	Sterimol/B3: 5.7412
Sterimol/B4: 8.61637	Sterimol/L: 13.2063

Surface and Volume Properties
Accessible surface: 567.32	Positive charged surface: 404.591	Negative charged surface: 162.729	Volume: 315.875
Hydrophobic surface: 429.328	Hydrophilic surface: 137.992

Pharmacophoric Properties
Hydrogen bond donors: 1	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.