MMsINC Database Search


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MMsINC code: MMs01862651

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C1NCCNC1CC(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C15H19N3O2/c19-14(10-12-15(20)17-8-7-16-12)18-9-3-5-11-4-1-2-6-13(11)18/h1-2,4,6,12,16H,3,5,7-10H2,(H,17,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6578 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -1.83689	SlogP: 0.44387	Reactive groups: 0

Topological Properties
Globularity: 0.0383959	Sterimol/B1: 3.00724	Sterimol/B2: 3.02353	Sterimol/B3: 3.22887
Sterimol/B4: 7.09402	Sterimol/L: 14.7087

Surface and Volume Properties
Accessible surface: 498.465	Positive charged surface: 361.947	Negative charged surface: 136.518	Volume: 261.875
Hydrophobic surface: 400.422	Hydrophilic surface: 98.043

Pharmacophoric Properties
Hydrogen bond donors: 2	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.