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PUBCHEM-ZINC05814130

MMsINC code: MMs03395059

Type: Ionized
Formula: C₂₅H₂₇N₄+

SMILES:

[NH2+](Cc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1)C1CCCCC1

InChI:

InChI=1/C25H26N4/c1-4-10-19(11-5-1)22-17-29(21-14-8-3-9-15-21)25-24(22)23(27-18-28-25)16-26-20-12-6-2-7-13-20/h1,3-5,8-11,14-15,17-18,20,26H,2,6-7,12-13,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1516 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.519 g/mol	logS: -7.29912	SlogP: 4.75	Reactive groups: 0

Topological Properties
Globularity: 0.0678859	Sterimol/B1: 2.22146	Sterimol/B2: 3.62615	Sterimol/B3: 4.42093
Sterimol/B4: 9.43221	Sterimol/L: 18.8694

Surface and Volume Properties
Accessible surface: 655.105	Positive charged surface: 454.154	Negative charged surface: 197.262	Volume: 399.375
Hydrophobic surface: 578.015	Hydrophilic surface: 77.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03395058
PUBCHEM-ZINC05814130