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MMsINC code: MMs03211313

Type: Ionized
Formula: C₁₉H₂₇N₄O+

SMILES:

Oc1cc2c3c(n(c2cc1)C)c(cnc3NCC[NH+](CC)CC)C

InChI:

InChI=1/C19H26N4O/c1-5-23(6-2)10-9-20-19-17-15-11-14(24)7-8-16(15)22(4)18(17)13(3)12-21-19/h7-8,11-12,24H,5-6,9-10H2,1-4H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.542 kcal/mol

Physical Properties
Molecular Weight: 327.452 g/mol	logS: -2.59149	SlogP: 2.43632	Reactive groups: 0

Topological Properties
Globularity: 0.0597703	Sterimol/B1: 1.969	Sterimol/B2: 5.85564	Sterimol/B3: 6.05395
Sterimol/B4: 6.90721	Sterimol/L: 15.8444

Surface and Volume Properties
Accessible surface: 618.372	Positive charged surface: 449.428	Negative charged surface: 157.967	Volume: 345.25
Hydrophobic surface: 491.265	Hydrophilic surface: 127.107

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Parent related molecule:

MMs03211312
PUBCHEM-ZINC05139320