MMsINC Database Search


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MMsINC code: MMs00699777

Type: Neutral
Formula: C₂₂H₂₅N₄O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)C([n+]1ccc(cc1)-c1n2CCCCCc2nn1)C

InChI:

InChI=1/C22H25N4O2/c1-16(21(27)17-7-9-19(28-2)10-8-17)25-14-11-18(12-15-25)22-24-23-20-6-4-3-5-13-26(20)22/h7-12,14-16H,3-6,13H2,1-2H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.607 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -4.27237	SlogP: 3.77337	Reactive groups: 0

Topological Properties
Globularity: 0.0501594	Sterimol/B1: 2.41298	Sterimol/B2: 2.42771	Sterimol/B3: 6.02023
Sterimol/B4: 6.70611	Sterimol/L: 20.2478

Surface and Volume Properties
Accessible surface: 655.684	Positive charged surface: 451.775	Negative charged surface: 203.909	Volume: 370.5
Hydrophobic surface: 541.036	Hydrophilic surface: 114.648

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.