MMsINC Database Search


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

MMsINC code: MMs02402630

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

OCCN(CC1C(C1c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C20H25NO/c1-2-21(13-14-22)15-18-19(16-9-5-3-6-10-16)20(18)17-11-7-4-8-12-17/h3-12,18-20,22H,2,13-15H2,1H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.88 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -3.24613	SlogP: 3.498	Reactive groups: 0

Topological Properties
Globularity: 0.172025	Sterimol/B1: 3.30637	Sterimol/B2: 4.57206	Sterimol/B3: 6.10766
Sterimol/B4: 6.53627	Sterimol/L: 13.9307

Surface and Volume Properties
Accessible surface: 565.826	Positive charged surface: 372.999	Negative charged surface: 192.827	Volume: 322.125
Hydrophobic surface: 497.12	Hydrophilic surface: 68.706

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

MMs02402631
NCID-ZINC04771437