MMsINC Database Search


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MMsINC code: MMs00076932

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O=C(N1CCN(CC1)Cc1ncccc1)c1ccncc1

InChI:

InChI=1/C16H18N4O/c21-16(14-4-7-17-8-5-14)20-11-9-19(10-12-20)13-15-3-1-2-6-18-15/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.177 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -0.87629	SlogP: 1.701	Reactive groups: 0

Topological Properties
Globularity: 0.0784563	Sterimol/B1: 2.53377	Sterimol/B2: 3.7831	Sterimol/B3: 4.15069
Sterimol/B4: 5.66445	Sterimol/L: 15.0593

Surface and Volume Properties
Accessible surface: 523.415	Positive charged surface: 396.061	Negative charged surface: 127.354	Volume: 279.75
Hydrophobic surface: 460.463	Hydrophilic surface: 62.952

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00076933
ASINEX-ZINC00113689