MMsINC Database Search


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MMsINC code: MMs01434638

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(NCc1ccc(cc1)C)NCc1ccc(cc1)C

InChI:

InChI=1/C17H20N2O/c1-13-3-7-15(8-4-13)11-18-17(20)19-12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7229 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -4.08797	SlogP: 3.83564	Reactive groups: 1

Topological Properties
Globularity: 0.0613967	Sterimol/B1: 2.11634	Sterimol/B2: 3.61711	Sterimol/B3: 3.62031
Sterimol/B4: 6.65628	Sterimol/L: 18.5159

Surface and Volume Properties
Accessible surface: 573.317	Positive charged surface: 362.555	Negative charged surface: 210.762	Volume: 282.75
Hydrophobic surface: 492.312	Hydrophilic surface: 81.005

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.