MMsINC Database Search


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MMsINC code: MMs01079703

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O=C(NCCCc1c2cc(ccc2[nH]c1)C)C

InChI:

InChI=1/C14H18N2O/c1-10-5-6-14-13(8-10)12(9-16-14)4-3-7-15-11(2)17/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2374 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.56543	SlogP: 2.54499	Reactive groups: 0

Topological Properties
Globularity: 0.065303	Sterimol/B1: 2.04686	Sterimol/B2: 3.0873	Sterimol/B3: 3.50491
Sterimol/B4: 7.97714	Sterimol/L: 14.8216

Surface and Volume Properties
Accessible surface: 500.1	Positive charged surface: 327.474	Negative charged surface: 168.128	Volume: 242
Hydrophobic surface: 393.787	Hydrophilic surface: 106.313

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.