MMsINC Database Search


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

MMsINC code: MMs03065107

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O(CCC)c1ccc(cc1)C1NCCc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C21H24N2O/c1-3-12-24-16-7-5-15(6-8-16)20-21-17(10-11-22-20)18-13-14(2)4-9-19(18)23-21/h4-9,13,20,22-23H,3,10-12H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2219 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.57325	SlogP: 4.59569	Reactive groups: 0

Topological Properties
Globularity: 0.091001	Sterimol/B1: 2.33458	Sterimol/B2: 3.3726	Sterimol/B3: 5.82622
Sterimol/B4: 7.32494	Sterimol/L: 18.0732

Surface and Volume Properties
Accessible surface: 612.552	Positive charged surface: 429.265	Negative charged surface: 178.428	Volume: 334.375
Hydrophobic surface: 546.086	Hydrophilic surface: 66.466

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

MMs03065108
PUBCHEM-ZINC03738075