MMsINC Database Search


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MMsINC code: MMs00374462

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(CC(O)CN1CCCC1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H21NO2/c19-15(12-18-10-3-4-11-18)13-20-17-9-5-7-14-6-1-2-8-16(14)17/h1-2,5-9,15,19H,3-4,10-13H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9897 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.56087	SlogP: 2.6753	Reactive groups: 0

Topological Properties
Globularity: 0.02967	Sterimol/B1: 3.09788	Sterimol/B2: 3.19426	Sterimol/B3: 3.30429
Sterimol/B4: 6.7623	Sterimol/L: 16.7988

Surface and Volume Properties
Accessible surface: 537.151	Positive charged surface: 366.379	Negative charged surface: 159.701	Volume: 279.875
Hydrophobic surface: 504.279	Hydrophilic surface: 32.872

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

MMs00374463
ASINEX-ZINC04819739