MMsINC Database Search


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

MMsINC code: MMs02125600

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(C)c1ccc2c(-c3c4C(N(CCc4ccc3)C)C2)c1O

InChI:

InChI=1/C18H19NO2/c1-19-9-8-11-4-3-5-13-16(11)14(19)10-12-6-7-15(21-2)18(20)17(12)13/h3-7,14,20H,8-10H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.432 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.73888	SlogP: 3.24834	Reactive groups: 0

Topological Properties
Globularity: 0.034958	Sterimol/B1: 1.969	Sterimol/B2: 3.04599	Sterimol/B3: 3.18742
Sterimol/B4: 8.7241	Sterimol/L: 14.5087

Surface and Volume Properties
Accessible surface: 492.818	Positive charged surface: 365.597	Negative charged surface: 118.142	Volume: 277.375
Hydrophobic surface: 449.99	Hydrophilic surface: 42.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02125601
LOPAC-ZINC02033971