MMsINC Database Search


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MMsINC code: MMs02649637

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

Oc1cc(ccc1)CN(CC(C)=C)CC

InChI:

InChI=1/C13H19NO/c1-4-14(9-11(2)3)10-12-6-5-7-13(15)8-12/h5-8,15H,2,4,9-10H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7147 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -1.73477	SlogP: 3.0566	Reactive groups: 0

Topological Properties
Globularity: 0.169904	Sterimol/B1: 2.43507	Sterimol/B2: 2.49023	Sterimol/B3: 4.33251
Sterimol/B4: 6.97093	Sterimol/L: 12.0872

Surface and Volume Properties
Accessible surface: 446.797	Positive charged surface: 293.107	Negative charged surface: 153.69	Volume: 227.75
Hydrophobic surface: 329.759	Hydrophilic surface: 117.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02649638
PUBCHEM-ZINC00279394