MMsINC Database Search


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MMsINC code: MMs02851748

Type: Neutral
Formula: C₁₃H₂₁NO

SMILES:

OC(CCc1ccccc1)CNC(C)C

InChI:

InChI=1/C13H21NO/c1-11(2)14-10-13(15)9-8-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4311 kcal/mol

Physical Properties
Molecular Weight: 207.317 g/mol	logS: -1.8405	SlogP: 1.97807	Reactive groups: 0

Topological Properties
Globularity: 0.0521564	Sterimol/B1: 2.3682	Sterimol/B2: 2.65657	Sterimol/B3: 3.80078
Sterimol/B4: 5.33307	Sterimol/L: 15.7783

Surface and Volume Properties
Accessible surface: 483.621	Positive charged surface: 326.298	Negative charged surface: 157.323	Volume: 235.375
Hydrophobic surface: 388.37	Hydrophilic surface: 95.251

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

MMs02851749
PUBCHEM-ZINC02015400