MMsINC Database Search


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MMsINC code: MMs03387078

Type: Neutral
Formula: C₁₈H₁₉N₄O₂+

SMILES:

O(C(=O)C1C([n+]2c3c([nH]c2NC1=C)cccc3)c1cc[nH]c1)CC

InChI:

InChI=1/C18H18N4O2/c1-3-24-17(23)15-11(2)20-18-21-13-6-4-5-7-14(13)22(18)16(15)12-8-9-19-10-12/h4-10,15-16,19H,2-3H2,1H3,(H,20,21)/p+1/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2513 kcal/mol

Physical Properties
Molecular Weight: 323.376 g/mol	logS: -3.486	SlogP: 2.5869	Reactive groups: 1

Topological Properties
Globularity: 0.235477	Sterimol/B1: 3.4215	Sterimol/B2: 4.11139	Sterimol/B3: 5.10296
Sterimol/B4: 6.98366	Sterimol/L: 13.9824

Surface and Volume Properties
Accessible surface: 561.56	Positive charged surface: 375.576	Negative charged surface: 185.984	Volume: 309.125
Hydrophobic surface: 361.414	Hydrophilic surface: 200.146

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
Chiral centers: 2

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: no related molecules available.