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MMsINC code: MMs00882781

Type: Neutral
Formula: C₂₅H₃₄N₄

SMILES:

n1(c2c(cc(cc2)CN2CCC(N3CCN(CC3)C)CC2)c2c1cccc2)CC

InChI:

InChI=1/C25H34N4/c1-3-29-24-7-5-4-6-22(24)23-18-20(8-9-25(23)29)19-27-12-10-21(11-13-27)28-16-14-26(2)15-17-28/h4-9,18,21H,3,10-17,19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.631 kcal/mol

Physical Properties
Molecular Weight: 390.575 g/mol	logS: -4.11113	SlogP: 4.559	Reactive groups: 0

Topological Properties
Globularity: 0.102616	Sterimol/B1: 2.3467	Sterimol/B2: 4.1672	Sterimol/B3: 5.63472
Sterimol/B4: 8.20788	Sterimol/L: 19.5856

Surface and Volume Properties
Accessible surface: 703.104	Positive charged surface: 547.006	Negative charged surface: 146.195	Volume: 417.25
Hydrophobic surface: 669.458	Hydrophilic surface: 33.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules

MMs00882782
CHEMDIV-ZINC02502627