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MMsINC code: MMs02333129

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

O(C(c1ccccc1C)c1ccccc1)CCNC

InChI:

InChI=1/C17H21NO/c1-14-8-6-7-11-16(14)17(19-13-12-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4407 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -3.50984	SlogP: 3.41592	Reactive groups: 0

Topological Properties
Globularity: 0.238194	Sterimol/B1: 2.31018	Sterimol/B2: 4.44952	Sterimol/B3: 6.11289
Sterimol/B4: 7.13627	Sterimol/L: 12.8359

Surface and Volume Properties
Accessible surface: 525.485	Positive charged surface: 362.659	Negative charged surface: 162.826	Volume: 279.375
Hydrophobic surface: 506.766	Hydrophilic surface: 18.719

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02333130
NCID-ZINC01704297