MMsINC Database Search


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MMsINC code: MMs02282278

Type: Neutral
Formula: C₁₃H₂₁N₃O

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1)NCC

InChI:

InChI=1/C13H21N3O/c1-4-14-13(17)15-11-7-9-12(10-8-11)16(5-2)6-3/h7-10H,4-6H2,1-3H3,(H2,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6759 kcal/mol

Physical Properties
Molecular Weight: 235.331 g/mol	logS: -2.33723	SlogP: 2.6742	Reactive groups: 0

Topological Properties
Globularity: 0.0462369	Sterimol/B1: 3.16082	Sterimol/B2: 3.16663	Sterimol/B3: 4.18277
Sterimol/B4: 4.64672	Sterimol/L: 15.6486

Surface and Volume Properties
Accessible surface: 506.472	Positive charged surface: 365.405	Negative charged surface: 141.067	Volume: 252
Hydrophobic surface: 356.867	Hydrophilic surface: 149.605

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.