MMsINC Database Search


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

MMsINC code: MMs02304169

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

OC(C(N1CCCCC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO/c22-20(18-12-6-2-7-13-18)19(21-14-8-3-9-15-21)16-17-10-4-1-5-11-17/h1-2,4-7,10-13,19-20,22H,3,8-9,14-16H2/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.082 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -3.63731	SlogP: 3.91267	Reactive groups: 0

Topological Properties
Globularity: 0.209213	Sterimol/B1: 3.0897	Sterimol/B2: 3.32382	Sterimol/B3: 5.1805
Sterimol/B4: 6.62581	Sterimol/L: 14.125

Surface and Volume Properties
Accessible surface: 521.466	Positive charged surface: 334.411	Negative charged surface: 187.055	Volume: 313.5
Hydrophobic surface: 493.885	Hydrophilic surface: 27.581

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02304170
NCID-ZINC01668058