MMsINC Database Search


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MMsINC code: MMs03389427

Type: Neutral
Formula: C₁₅H₂₁N₃O

SMILES:

O=C(N1CCN=C1C)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C15H21N3O/c1-4-17(5-2)14-8-6-13(7-9-14)15(19)18-11-10-16-12(18)3/h6-9H,4-5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.589 kcal/mol

Physical Properties
Molecular Weight: 259.353 g/mol	logS: -2.64513	SlogP: 2.407	Reactive groups: 0

Topological Properties
Globularity: 0.0500085	Sterimol/B1: 2.09133	Sterimol/B2: 2.49645	Sterimol/B3: 4.37034
Sterimol/B4: 6.40316	Sterimol/L: 14.3772

Surface and Volume Properties
Accessible surface: 508.119	Positive charged surface: 363.689	Negative charged surface: 144.43	Volume: 269.125
Hydrophobic surface: 391.515	Hydrophilic surface: 116.604

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.