MMsINC Database Search


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MMsINC code: MMs02171375

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(NC1Cc2c(C1)cccc2)NCCCC

InChI:

InChI=1/C14H20N2O/c1-2-3-8-15-14(17)16-13-9-11-6-4-5-7-12(11)10-13/h4-7,13H,2-3,8-10H2,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.45243 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -2.66177	SlogP: 2.25304	Reactive groups: 1

Topological Properties
Globularity: 0.0268507	Sterimol/B1: 2.50341	Sterimol/B2: 3.69258	Sterimol/B3: 3.72026
Sterimol/B4: 4.11226	Sterimol/L: 18.1342

Surface and Volume Properties
Accessible surface: 508.605	Positive charged surface: 362.591	Negative charged surface: 146.013	Volume: 247.875
Hydrophobic surface: 420.467	Hydrophilic surface: 88.138

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.