MMsINC Database Search


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MMsINC code: MMs00323795

Type: Ionized
Formula: C₁₉H₂₁N₄O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2)c1ccncc1

InChI:

InChI=1/C19H20N4O/c24-19(15-5-7-20-8-6-15)23-11-9-22(10-12-23)14-16-13-21-18-4-2-1-3-17(16)18/h1-8,13,21H,9-12,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6685 kcal/mol

Physical Properties
Molecular Weight: 321.404 g/mol	logS: -2.24702	SlogP: 1.3702	Reactive groups: 0

Topological Properties
Globularity: 0.0670403	Sterimol/B1: 2.55109	Sterimol/B2: 3.30352	Sterimol/B3: 3.9573
Sterimol/B4: 6.75779	Sterimol/L: 17.347

Surface and Volume Properties
Accessible surface: 583.665	Positive charged surface: 411.422	Negative charged surface: 169.613	Volume: 322.375
Hydrophobic surface: 466.576	Hydrophilic surface: 117.089

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:

MMs00323794
ASINEX-ZINC04306836