MMsINC Database Search


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MMsINC code: MMs03727331

Type: Ionized
Formula: C₁₈H₂₀BrN₄O+

SMILES:

Brc1c2nc3c(cccc3C(=O)NCC[NH+](C)C)c(N)c2ccc1

InChI:

InChI=1/C18H19BrN4O/c1-23(2)10-9-21-18(24)13-7-3-5-11-15(20)12-6-4-8-14(19)17(12)22-16(11)13/h3-8H,9-10H2,1-2H3,(H2,20,22)(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8783 kcal/mol

Physical Properties
Molecular Weight: 388.289 g/mol	logS: -4.651	SlogP: 1.607	Reactive groups: 0

Topological Properties
Globularity: 0.0405684	Sterimol/B1: 2.10804	Sterimol/B2: 4.73337	Sterimol/B3: 5.32108
Sterimol/B4: 7.16905	Sterimol/L: 15.388

Surface and Volume Properties
Accessible surface: 578.733	Positive charged surface: 373.14	Negative charged surface: 194.639	Volume: 339
Hydrophobic surface: 428.301	Hydrophilic surface: 150.432

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:

MMs03727330
PUBCHEM-ZINC06436998