MMsINC Database Search


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MMsINC code: MMs00261822

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

O(C)c1ccc(cc1C)CNCCc1ccccc1

InChI:

InChI=1/C17H21NO/c1-14-12-16(8-9-17(14)19-2)13-18-11-10-15-6-4-3-5-7-15/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)=58.4559 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -3.1656	SlogP: 3.60229	Reactive groups: 0

Topological Properties
Globularity: 0.0294354	Sterimol/B1: 2.2327	Sterimol/B2: 2.90491	Sterimol/B3: 3.40425
Sterimol/B4: 6.12338	Sterimol/L: 18.3464

Surface and Volume Properties
Accessible surface: 553.387	Positive charged surface: 383.837	Negative charged surface: 169.55	Volume: 279.375
Hydrophobic surface: 527.877	Hydrophilic surface: 25.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00261823
ASINEX-ZINC02059303