MMsINC Database Search


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MMsINC code: MMs01690298

Type: Ionized
Formula: C₁₉H₂₅N₄O+

SMILES:

O=C(Nc1c(cccc1C)C)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H24N4O/c1-15-6-5-7-16(2)19(15)21-18(24)14-22-10-12-23(13-11-22)17-8-3-4-9-20-17/h3-9H,10-14H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.821 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -2.70512	SlogP: 1.04204	Reactive groups: 0

Topological Properties
Globularity: 0.0362555	Sterimol/B1: 2.47247	Sterimol/B2: 3.30209	Sterimol/B3: 3.71964
Sterimol/B4: 6.58536	Sterimol/L: 18.9383

Surface and Volume Properties
Accessible surface: 603.28	Positive charged surface: 439.228	Negative charged surface: 164.052	Volume: 338.75
Hydrophobic surface: 531.94	Hydrophilic surface: 71.34

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:

MMs01690297
ENAMINE-ZINC06648879