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MMsINC code: MMs00928733

Type: Ionized
Formula: C₂₀H₂₄N₅O₂+

SMILES:

O(C)c1cc(OC)ccc1Nc1nc(nc2c1cccc2)N1CC[NH2+]CC1

InChI:

InChI=1/C20H23N5O2/c1-26-14-7-8-17(18(13-14)27-2)22-19-15-5-3-4-6-16(15)23-20(24-19)25-11-9-21-10-12-25/h3-8,13,21H,9-12H2,1-2H3,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6694 kcal/mol

Physical Properties
Molecular Weight: 366.445 g/mol	logS: -4.5873	SlogP: 1.774	Reactive groups: 0

Topological Properties
Globularity: 0.062987	Sterimol/B1: 2.10133	Sterimol/B2: 2.51584	Sterimol/B3: 4.76075
Sterimol/B4: 11.3408	Sterimol/L: 14.8761

Surface and Volume Properties
Accessible surface: 654.566	Positive charged surface: 525.361	Negative charged surface: 123.228	Volume: 361.25
Hydrophobic surface: 535.861	Hydrophilic surface: 118.705

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:

MMs00928732
CHEMDIV-ZINC04140381