MMsINC Database Search


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MMsINC code: MMs01749096

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)C(C)C)-c1cc(ccc1)C)C

InChI:

InChI=1/C18H21N3O2/c1-11(2)21-10-14-15(17(22)20(5)18(23)19(14)4)16(21)13-8-6-7-12(3)9-13/h6-11H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7888 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.58667	SlogP: 3.78172	Reactive groups: 0

Topological Properties
Globularity: 0.11245	Sterimol/B1: 2.76032	Sterimol/B2: 2.97494	Sterimol/B3: 4.44594
Sterimol/B4: 8.96893	Sterimol/L: 13.5468

Surface and Volume Properties
Accessible surface: 550.697	Positive charged surface: 384.327	Negative charged surface: 166.37	Volume: 310.625
Hydrophobic surface: 446.183	Hydrophilic surface: 104.514

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

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.