MMsINC Database Search


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MMsINC code: MMs01780861

Type: Neutral
Formula: C₂₁H₂₃N₃

SMILES:

n1(c2c(c3c1cccc3)cccc2)CC#CCN1CCN(CC1)C

InChI:

InChI=1/C21H23N3/c1-22-14-16-23(17-15-22)12-6-7-13-24-20-10-4-2-8-18(20)19-9-3-5-11-21(19)24/h2-5,8-11H,12-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5497 kcal/mol

Physical Properties
Molecular Weight: 317.436 g/mol	logS: -4.28833	SlogP: 3.31171	Reactive groups: 0

Topological Properties
Globularity: 0.153775	Sterimol/B1: 3.09449	Sterimol/B2: 4.56741	Sterimol/B3: 5.84
Sterimol/B4: 6.43478	Sterimol/L: 14.8413

Surface and Volume Properties
Accessible surface: 600.965	Positive charged surface: 426.291	Negative charged surface: 164.85	Volume: 338.75
Hydrophobic surface: 554.053	Hydrophilic surface: 46.912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01780863
IBS-ZINC02027024