MMsINC Database Search


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MMsINC code: MMs00691850

Type: Neutral
Formula: C₂₂H₃₀N₂

SMILES:

N(C(CCc1ccccc1)C)C1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H30N2/c1-19(12-13-20-8-4-2-5-9-20)23-22-14-16-24(17-15-22)18-21-10-6-3-7-11-21/h2-11,19,22-23H,12-18H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7225 kcal/mol

Physical Properties
Molecular Weight: 322.496 g/mol	logS: -3.934	SlogP: 4.52827	Reactive groups: 0

Topological Properties
Globularity: 0.0888439	Sterimol/B1: 1.98245	Sterimol/B2: 2.98756	Sterimol/B3: 4.987
Sterimol/B4: 8.93697	Sterimol/L: 17.0977

Surface and Volume Properties
Accessible surface: 644.824	Positive charged surface: 435.683	Negative charged surface: 209.141	Volume: 359.5
Hydrophobic surface: 609.435	Hydrophilic surface: 35.389

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs00691851
CHEMBRIDGE-ZINC01229317