MMsINC Database Search


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MMsINC code: MMs01079163

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O(C(=O)CCc1[nH]c2c(n1)cccc2)CCCC

InChI:

InChI=1/C14H18N2O2/c1-2-3-10-18-14(17)9-8-13-15-11-6-4-5-7-12(11)16-13/h4-7H,2-3,8-10H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.528 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -3.00572	SlogP: 2.83877	Reactive groups: 1

Topological Properties
Globularity: 0.0239324	Sterimol/B1: 2.56307	Sterimol/B2: 3.22567	Sterimol/B3: 3.76603
Sterimol/B4: 4.44995	Sterimol/L: 18.9631

Surface and Volume Properties
Accessible surface: 525.992	Positive charged surface: 365.242	Negative charged surface: 160.75	Volume: 251.125
Hydrophobic surface: 421.58	Hydrophilic surface: 104.412

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.