MMsINC Database Search


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MMsINC code: MMs01226757

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6881 kcal/mol

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

Topological Properties
Globularity: 0.132065	Sterimol/B1: 1.969	Sterimol/B2: 3.0845	Sterimol/B3: 5.29487
Sterimol/B4: 9.34951	Sterimol/L: 15.9963

Surface and Volume Properties
Accessible surface: 551.669	Positive charged surface: 387.823	Negative charged surface: 163.846	Volume: 283.375
Hydrophobic surface: 439.252	Hydrophilic surface: 112.417

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.