MMsINC Database Search


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MMsINC code: MMs00100411

Type: Neutral
Formula: C₂₀H₂₅N₃

SMILES:

n1c2c(n(CCN(CC)CC)c1Cc1ccccc1)cccc2

InChI:

InChI=1/C20H25N3/c1-3-22(4-2)14-15-23-19-13-9-8-12-18(19)21-20(23)16-17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9341 kcal/mol

Physical Properties
Molecular Weight: 307.441 g/mol	logS: -3.88565	SlogP: 4.23527	Reactive groups: 0

Topological Properties
Globularity: 0.190115	Sterimol/B1: 2.92543	Sterimol/B2: 5.16791	Sterimol/B3: 5.21877
Sterimol/B4: 7.88641	Sterimol/L: 13.1898

Surface and Volume Properties
Accessible surface: 569.695	Positive charged surface: 366.883	Negative charged surface: 202.811	Volume: 332.75
Hydrophobic surface: 508.565	Hydrophilic surface: 61.13

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

MMs00100413
ASINEX-ZINC00255075