MMsINC Database Search


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MMsINC code: MMs02324847

Type: Neutral
Formula: C₂₀H₂₁NO

SMILES:

O=C(N1C2C(CCCC2)Cc2c1cccc2)c1ccccc1

InChI:

InChI=1/C20H21NO/c22-20(15-8-2-1-3-9-15)21-18-12-6-4-10-16(18)14-17-11-5-7-13-19(17)21/h1-4,6,8-10,12,17,19H,5,7,11,13-14H2/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.729 kcal/mol

Physical Properties
Molecular Weight: 291.394 g/mol	logS: -4.77845	SlogP: 4.44827	Reactive groups: 0

Topological Properties
Globularity: 0.187416	Sterimol/B1: 3.25401	Sterimol/B2: 3.85751	Sterimol/B3: 4.40672
Sterimol/B4: 6.95194	Sterimol/L: 12.0746

Surface and Volume Properties
Accessible surface: 478.57	Positive charged surface: 315.55	Negative charged surface: 163.02	Volume: 291.5
Hydrophobic surface: 461.884	Hydrophilic surface: 16.686

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.