MMsINC Database Search


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MMsINC code: MMs02111274

Type: Ionized
Formula: C₂₁H₂₄N₅O+

SMILES:

O=C(n1nccc1-c1ccc(N2CC[NH+](CC2)C)cc1)Nc1ccccc1

InChI:

InChI=1/C21H23N5O/c1-24-13-15-25(16-14-24)19-9-7-17(8-10-19)20-11-12-22-26(20)21(27)23-18-5-3-2-4-6-18/h2-12H,13-16H2,1H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.195 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -4.11225	SlogP: 1.965	Reactive groups: 0

Topological Properties
Globularity: 0.0575187	Sterimol/B1: 3.28841	Sterimol/B2: 3.45039	Sterimol/B3: 4.01132
Sterimol/B4: 9.28552	Sterimol/L: 17.1963

Surface and Volume Properties
Accessible surface: 664.85	Positive charged surface: 484.291	Negative charged surface: 180.56	Volume: 366.5
Hydrophobic surface: 562.366	Hydrophilic surface: 102.484

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02111273
KEYORGANICS-ZINC03016084