MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00564190

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

OC(c1ccccc1N)(c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H21NO/c1-15-7-11-17(12-8-15)21(23,18-13-9-16(2)10-14-18)19-5-3-4-6-20(19)22/h3-14,23H,22H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.67 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -5.36042	SlogP: 4.48134	Reactive groups: 0

Topological Properties
Globularity: 0.253618	Sterimol/B1: 3.4952	Sterimol/B2: 3.64034	Sterimol/B3: 4.50789
Sterimol/B4: 8.5569	Sterimol/L: 13.7443

Surface and Volume Properties
Accessible surface: 546.259	Positive charged surface: 325.263	Negative charged surface: 220.997	Volume: 313
Hydrophobic surface: 488.835	Hydrophilic surface: 57.424

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.