MMsINC Database Search


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MMsINC code: MMs03384394

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(NC(C)c1ccccc1)NCCCC

InChI:

InChI=1/C13H20N2O/c1-3-4-10-14-13(16)15-11(2)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H2,14,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.57765 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -2.74364	SlogP: 2.9424	Reactive groups: 1

Topological Properties
Globularity: 0.0526418	Sterimol/B1: 3.26987	Sterimol/B2: 3.37144	Sterimol/B3: 3.60852
Sterimol/B4: 5.0519	Sterimol/L: 16.538

Surface and Volume Properties
Accessible surface: 492.232	Positive charged surface: 337.566	Negative charged surface: 154.666	Volume: 240.75
Hydrophobic surface: 391.192	Hydrophilic surface: 101.04

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