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MMsINC code: MMs00641861

Type: Neutral
Formula: C₂₅H₂₆N₄

SMILES:

n1c2n(cc1-c1c3c(ccc1)cccc3)-c1c(N2CCN(CC)CC)cccc1

InChI:

InChI=1/C25H26N4/c1-3-27(4-2)16-17-28-23-14-7-8-15-24(23)29-18-22(26-25(28)29)21-13-9-11-19-10-5-6-12-20(19)21/h5-15,18H,3-4,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.767 kcal/mol

Physical Properties
Molecular Weight: 382.511 g/mol	logS: -7.23985	SlogP: 5.4858	Reactive groups: 0

Topological Properties
Globularity: 0.104789	Sterimol/B1: 3.17984	Sterimol/B2: 5.63783	Sterimol/B3: 5.64517
Sterimol/B4: 8.45675	Sterimol/L: 16.3105

Surface and Volume Properties
Accessible surface: 687.442	Positive charged surface: 422.797	Negative charged surface: 254.855	Volume: 395.625
Hydrophobic surface: 606.55	Hydrophilic surface: 80.892

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00641862
CHEMBRIDGE-ZINC00716201