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MMsINC code: MMs02224370

Type: Ionized
Formula: C₁₉H₂₅N₆O+

SMILES:

O1CC[NH+](CC1)CCCNc1nc(nc2n(ncc12)-c1ccccc1)C

InChI:

InChI=1/C19H24N6O/c1-15-22-18(20-8-5-9-24-10-12-26-13-11-24)17-14-21-25(19(17)23-15)16-6-3-2-4-7-16/h2-4,6-7,14H,5,8-13H2,1H3,(H,20,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9592 kcal/mol

Physical Properties
Molecular Weight: 353.45 g/mol	logS: -3.51959	SlogP: 0.84102	Reactive groups: 0

Topological Properties
Globularity: 0.0158588	Sterimol/B1: 1.99126	Sterimol/B2: 3.07648	Sterimol/B3: 3.37011
Sterimol/B4: 8.07752	Sterimol/L: 21.1545

Surface and Volume Properties
Accessible surface: 657.15	Positive charged surface: 496.506	Negative charged surface: 154.468	Volume: 353.625
Hydrophobic surface: 563.445	Hydrophilic surface: 93.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1

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Parent related molecule:

MMs02224369
NCID-ZINC01562390