MMsINC Database Search


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MMsINC code: MMs03475612

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(CC)c1cc2c(cc1OC)CCNC2c1ncccc1C

InChI:

InChI=1/C18H22N2O2/c1-4-22-16-11-14-13(10-15(16)21-3)7-9-20-18(14)17-12(2)6-5-8-19-17/h5-6,8,10-11,18,20H,4,7,9H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.927 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -2.56037	SlogP: 3.12789	Reactive groups: 0

Topological Properties
Globularity: 0.185523	Sterimol/B1: 1.97365	Sterimol/B2: 3.51144	Sterimol/B3: 5.2082
Sterimol/B4: 10.9326	Sterimol/L: 13.6435

Surface and Volume Properties
Accessible surface: 552.646	Positive charged surface: 428.318	Negative charged surface: 124.328	Volume: 303.5
Hydrophobic surface: 485.147	Hydrophilic surface: 67.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03475613
PUBCHEM-ZINC05980288