MMsINC Database Search


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MMsINC code: MMs01226756

Type: Neutral
Formula: C₁₅H₂₁N₃O₂

SMILES:

O(CC(=O)NC(C)c1nc2c(n1CCC)cccc2)C

InChI:

InChI=1/C15H21N3O2/c1-4-9-18-13-8-6-5-7-12(13)17-15(18)11(2)16-14(19)10-20-3/h5-8,11H,4,9-10H2,1-3H3,(H,16,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5349 kcal/mol

Physical Properties
Molecular Weight: 275.352 g/mol	logS: -2.67537	SlogP: 2.6318	Reactive groups: 0

Topological Properties
Globularity: 0.0918813	Sterimol/B1: 2.13894	Sterimol/B2: 2.83991	Sterimol/B3: 4.64615
Sterimol/B4: 9.52835	Sterimol/L: 15.7943

Surface and Volume Properties
Accessible surface: 551.443	Positive charged surface: 387.172	Negative charged surface: 164.272	Volume: 281.875
Hydrophobic surface: 436.271	Hydrophilic surface: 115.172

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.