MMsINC Database Search


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MMsINC code: MMs00277239

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(C)c1cc(ccc1)CCNCc1ccc(OC)cc1

InChI:

InChI=1/C17H21NO2/c1-19-16-8-6-15(7-9-16)13-18-11-10-14-4-3-5-17(12-14)20-2/h3-9,12,18H,10-11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0226 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.05551	SlogP: 3.30247	Reactive groups: 0

Topological Properties
Globularity: 0.0251076	Sterimol/B1: 2.54248	Sterimol/B2: 3.12815	Sterimol/B3: 3.75866
Sterimol/B4: 5.23413	Sterimol/L: 19.2528

Surface and Volume Properties
Accessible surface: 575.15	Positive charged surface: 417.527	Negative charged surface: 157.623	Volume: 287.625
Hydrophobic surface: 532.978	Hydrophilic surface: 42.172

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

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

MMs00277240
ASINEX-ZINC02738998