MMsINC Database Search


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MMsINC code: MMs00706569

Type: Neutral
Formula: C₂₀H₂₁NO

SMILES:

o1cccc1C(CCNCc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H21NO/c1-3-8-17(9-4-1)16-21-14-13-19(20-12-7-15-22-20)18-10-5-2-6-11-18/h1-12,15,19,21H,13-14,16H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8579 kcal/mol

Physical Properties
Molecular Weight: 291.394 g/mol	logS: -4.55055	SlogP: 4.8578	Reactive groups: 0

Topological Properties
Globularity: 0.103435	Sterimol/B1: 3.49566	Sterimol/B2: 3.50157	Sterimol/B3: 4.34026
Sterimol/B4: 7.15354	Sterimol/L: 16.4438

Surface and Volume Properties
Accessible surface: 593.829	Positive charged surface: 346.856	Negative charged surface: 246.974	Volume: 313.5
Hydrophobic surface: 571.795	Hydrophilic surface: 22.034

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

MMs00706570
CHEMBRIDGE-ZINC02300009