MMsINC Database Search


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MMsINC code: MMs02005411

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

Oc1cc2c(cc1O)CCNC2c1cccnc1

InChI:

InChI=1/C14H14N2O2/c17-12-6-9-3-5-16-14(11(9)7-13(12)18)10-2-1-4-15-8-10/h1-2,4,6-8,14,16-18H,3,5H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7218 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -1.09511	SlogP: 1.82337	Reactive groups: 0

Topological Properties
Globularity: 0.148317	Sterimol/B1: 3.10477	Sterimol/B2: 3.9902	Sterimol/B3: 4.6624
Sterimol/B4: 5.99078	Sterimol/L: 11.8675

Surface and Volume Properties
Accessible surface: 440.943	Positive charged surface: 311.691	Negative charged surface: 129.252	Volume: 231
Hydrophobic surface: 312.921	Hydrophilic surface: 128.022

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02005412
IFLAB-ZINC03703694