MMsINC Database Search


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MMsINC code: MMs01860217

Type: Neutral
Formula: C₂₀H₂₂N₅O₃+

SMILES:

O=C1N(C)C(=O)N(C)C(NC(=O)C[n+]2cc(n3CCCc23)-c2ccccc2)=C1

InChI:

InChI=1/C20H21N5O3/c1-22-16(11-19(27)23(2)20(22)28)21-17(26)13-24-12-15(14-7-4-3-5-8-14)25-10-6-9-18(24)25/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0459 kcal/mol

Physical Properties
Molecular Weight: 380.428 g/mol	logS: -3.50323	SlogP: 1.40297	Reactive groups: 0

Topological Properties
Globularity: 0.0957131	Sterimol/B1: 3.75461	Sterimol/B2: 4.12346	Sterimol/B3: 4.80052
Sterimol/B4: 7.36397	Sterimol/L: 17.5829

Surface and Volume Properties
Accessible surface: 626.43	Positive charged surface: 445.469	Negative charged surface: 180.962	Volume: 356.375
Hydrophobic surface: 478.617	Hydrophilic surface: 147.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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: no related molecules available.