MMsINC Database Search


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MMsINC code: MMs00894568

Type: Ionized
Formula: C₁₈H₂₃N₄O₂+

SMILES:

O(C)c1ccccc1NC(=O)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H22N4O2/c1-24-16-7-3-2-6-15(16)20-18(23)14-21-10-12-22(13-11-21)17-8-4-5-9-19-17/h2-9H,10-14H2,1H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.435 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -2.43456	SlogP: 0.4338	Reactive groups: 0

Topological Properties
Globularity: 0.0493462	Sterimol/B1: 2.50014	Sterimol/B2: 2.74262	Sterimol/B3: 4.80647
Sterimol/B4: 7.42459	Sterimol/L: 19.0692

Surface and Volume Properties
Accessible surface: 612.734	Positive charged surface: 468.157	Negative charged surface: 144.577	Volume: 329.625
Hydrophobic surface: 533.67	Hydrophilic surface: 79.064

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00894567
CHEMDIV-ZINC02939315