MMsINC Database Search


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MMsINC code: MMs02304177

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

O(C)c1ccc(cc1)C(Nc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H21NO/c1-23-20-14-12-18(13-15-20)21(16-17-8-4-2-5-9-17)22-19-10-6-3-7-11-19/h2-15,21-22H,16H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2703 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -4.82899	SlogP: 5.18657	Reactive groups: 0

Topological Properties
Globularity: 0.168723	Sterimol/B1: 2.93153	Sterimol/B2: 3.45119	Sterimol/B3: 4.75829
Sterimol/B4: 7.80893	Sterimol/L: 16.2986

Surface and Volume Properties
Accessible surface: 578.897	Positive charged surface: 362.204	Negative charged surface: 216.693	Volume: 324.125
Hydrophobic surface: 565.505	Hydrophilic surface: 13.392

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.