MMsINC Database Search


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MMsINC code: MMs00805683

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

OC(CNCc1ccc(cc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H21NO/c23-21(20-9-5-2-6-10-20)16-22-15-17-11-13-19(14-12-17)18-7-3-1-4-8-18/h1-14,21-23H,15-16H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.403 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -5.11712	SlogP: 4.5387	Reactive groups: 0

Topological Properties
Globularity: 0.0249131	Sterimol/B1: 2.76809	Sterimol/B2: 3.72932	Sterimol/B3: 3.77276
Sterimol/B4: 4.12057	Sterimol/L: 20.5674

Surface and Volume Properties
Accessible surface: 607.127	Positive charged surface: 331.222	Negative charged surface: 264.834	Volume: 321.5
Hydrophobic surface: 547.47	Hydrophilic surface: 59.657

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00805684
CHEMBRIDGE-ZINC04867187