MMsINC Database Search


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MMsINC code: MMs02180948

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

O(C)c1cc2c(cc1O)C(N(CC2)C)CN1CCCCC1

InChI:

InChI=1/C17H26N2O2/c1-18-9-6-13-10-17(21-2)16(20)11-14(13)15(18)12-19-7-4-3-5-8-19/h10-11,15,20H,3-9,12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.107 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -1.78067	SlogP: 2.51117	Reactive groups: 0

Topological Properties
Globularity: 0.0721682	Sterimol/B1: 2.97748	Sterimol/B2: 3.70118	Sterimol/B3: 3.77803
Sterimol/B4: 7.12835	Sterimol/L: 16.4164

Surface and Volume Properties
Accessible surface: 528.875	Positive charged surface: 440.385	Negative charged surface: 88.4899	Volume: 298.375
Hydrophobic surface: 468.837	Hydrophilic surface: 60.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02180949
MDPI-ZINC03847427