MMsINC Database Search


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MMsINC code: MMs00002469

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O(C)c1ccccc1CN1CCNCC1

InChI:

InChI=1/C12H18N2O/c1-15-12-5-3-2-4-11(12)10-14-8-6-13-7-9-14/h2-5,13H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9792 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -1.22249	SlogP: 1.3668	Reactive groups: 0

Topological Properties
Globularity: 0.145097	Sterimol/B1: 2.30009	Sterimol/B2: 2.81617	Sterimol/B3: 4.21842
Sterimol/B4: 7.14549	Sterimol/L: 12.1685

Surface and Volume Properties
Accessible surface: 428.26	Positive charged surface: 348.961	Negative charged surface: 79.2984	Volume: 216.25
Hydrophobic surface: 389.279	Hydrophilic surface: 38.981

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00002470
ACDBLOCKS-ZINC04237558