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MMsINC code: MMs01690289

Type: Ionized
Formula: C₁₉H₂₅N₄O+

SMILES:

O=C(Nc1cccc(C)c1C)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H24N4O/c1-15-6-5-7-17(16(15)2)21-19(24)14-22-10-12-23(13-11-22)18-8-3-4-9-20-18/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)=101.163 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -3.01857	SlogP: 1.04204	Reactive groups: 0

Topological Properties
Globularity: 0.0517311	Sterimol/B1: 2.84634	Sterimol/B2: 3.46824	Sterimol/B3: 4.83615
Sterimol/B4: 5.26301	Sterimol/L: 19.9582

Surface and Volume Properties
Accessible surface: 619.965	Positive charged surface: 445.39	Negative charged surface: 174.575	Volume: 340
Hydrophobic surface: 547.177	Hydrophilic surface: 72.788

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

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Parent related molecule:

MMs01690288
ENAMINE-ZINC06648867