MMsINC Database Search


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MMsINC code: MMs02279016

Type: Neutral
Formula: C₁₃H₂₁NO₂

SMILES:

O(C)c1cc(ccc1OC)C(N)CC(C)C

InChI:

InChI=1/C13H21NO2/c1-9(2)7-11(14)10-5-6-12(15-3)13(8-10)16-4/h5-6,8-9,11H,7,14H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.572 kcal/mol

Physical Properties
Molecular Weight: 223.316 g/mol	logS: -2.70998	SlogP: 2.8452	Reactive groups: 0

Topological Properties
Globularity: 0.0977264	Sterimol/B1: 3.78758	Sterimol/B2: 3.89064	Sterimol/B3: 4.63898
Sterimol/B4: 4.90539	Sterimol/L: 14.3401

Surface and Volume Properties
Accessible surface: 480.323	Positive charged surface: 380.781	Negative charged surface: 99.5423	Volume: 242
Hydrophobic surface: 375.694	Hydrophilic surface: 104.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02279017
NCID-ZINC01635222