MMsINC Database Search


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MMsINC code: MMs00037189

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

OC(=O)CC1CCN(CC1CC)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H24N2O2/c1-2-13-11-20(8-7-14(13)9-18(21)22)12-15-10-19-17-6-4-3-5-16(15)17/h3-6,10,13-14,19H,2,7-9,11-12H2,1H3,(H,21,22)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4675 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -2.76969	SlogP: 3.7571	Reactive groups: 0

Topological Properties
Globularity: 0.118987	Sterimol/B1: 1.969	Sterimol/B2: 2.4824	Sterimol/B3: 4.54306
Sterimol/B4: 8.61458	Sterimol/L: 13.6639

Surface and Volume Properties
Accessible surface: 537.957	Positive charged surface: 360.059	Negative charged surface: 175.392	Volume: 303.5
Hydrophobic surface: 373.416	Hydrophilic surface: 164.541

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.