MMsINC Database Search


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MMsINC code: MMs00402336

Type: Ionized
Formula: C₁₅H₂₁N₄O₂+

SMILES:

Oc1c2cc(ccc2ncc1NC(=O)NCC[NH+](C)C)C

InChI:

InChI=1/C15H20N4O2/c1-10-4-5-12-11(8-10)14(20)13(9-17-12)18-15(21)16-6-7-19(2)3/h4-5,8-9H,6-7H2,1-3H3,(H,17,20)(H2,16,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8877 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -2.0022	SlogP: 0.51482	Reactive groups: 0

Topological Properties
Globularity: 0.0302283	Sterimol/B1: 3.06726	Sterimol/B2: 3.55151	Sterimol/B3: 3.59753
Sterimol/B4: 5.08196	Sterimol/L: 17.7046

Surface and Volume Properties
Accessible surface: 553.485	Positive charged surface: 434.867	Negative charged surface: 113.052	Volume: 289
Hydrophobic surface: 388.275	Hydrophilic surface: 165.21

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00402335
ASINEX-ZINC04907873