MMsINC Database Search


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MMsINC code: MMs02406677

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(C)c1cc2CCC(N3CC(O)CCC3)Cc2cc1

InChI:

InChI=1/C16H23NO2/c1-19-16-7-5-12-9-14(6-4-13(12)10-16)17-8-2-3-15(18)11-17/h5,7,10,14-15,18H,2-4,6,8-9,11H2,1H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1978 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -2.10366	SlogP: 2.00914	Reactive groups: 0

Topological Properties
Globularity: 0.0708563	Sterimol/B1: 2.84771	Sterimol/B2: 3.64554	Sterimol/B3: 3.74766
Sterimol/B4: 5.48439	Sterimol/L: 16.0986

Surface and Volume Properties
Accessible surface: 501.42	Positive charged surface: 390.38	Negative charged surface: 111.04	Volume: 269.5
Hydrophobic surface: 440.205	Hydrophilic surface: 61.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02406678
NCID-ZINC04792359