MMsINC Database Search


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

MMsINC code: MMs02363958

Type: Neutral
Formula: C₂₁H₂₅NO

SMILES:

O=C(C(C(N1CCCCC1)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C21H25NO/c1-17(21(23)19-13-7-3-8-14-19)20(18-11-5-2-6-12-18)22-15-9-4-10-16-22/h2-3,5-8,11-14,17,20H,4,9-10,15-16H2,1H3/t17-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2157 kcal/mol

Physical Properties
Molecular Weight: 307.437 g/mol	logS: -4.19342	SlogP: 4.8281	Reactive groups: 0

Topological Properties
Globularity: 0.120602	Sterimol/B1: 2.01972	Sterimol/B2: 5.21129	Sterimol/B3: 5.45452
Sterimol/B4: 6.78459	Sterimol/L: 14.7583

Surface and Volume Properties
Accessible surface: 555.69	Positive charged surface: 366.766	Negative charged surface: 188.924	Volume: 328.75
Hydrophobic surface: 528.602	Hydrophilic surface: 27.088

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02363959
NCID-ZINC01754563