MMsINC Database Search


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MMsINC code: MMs02306134

Type: Neutral
Formula: C₂₀H₂₃N₃

SMILES:

n1c2c(ccc1N(Cc1ccccc1)CCN(C)C)cccc2

InChI:

InChI=1/C20H23N3/c1-22(2)14-15-23(16-17-8-4-3-5-9-17)20-13-12-18-10-6-7-11-19(18)21-20/h3-13H,14-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3293 kcal/mol

Physical Properties
Molecular Weight: 305.425 g/mol	logS: -3.87788	SlogP: 4.0694	Reactive groups: 0

Topological Properties
Globularity: 0.0790903	Sterimol/B1: 2.91184	Sterimol/B2: 3.78487	Sterimol/B3: 4.62024
Sterimol/B4: 7.87924	Sterimol/L: 14.7943

Surface and Volume Properties
Accessible surface: 579.976	Positive charged surface: 389.561	Negative charged surface: 184.381	Volume: 327.75
Hydrophobic surface: 552.809	Hydrophilic surface: 27.167

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

MMs02306135
NCID-ZINC01670038